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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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_80-21f4a9bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_80-21f4a9bb/inputs/seq.fa: 2 curr_seq: _UAUGUGUGUGUGUAUGCAUGU_ curr_seq: _ACAUGCAUACACACACACAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUGUGUGUGUGUAUGCAUGU chainId: B, chainSeq: ACAUGCAUACACACACACAUA 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: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 656.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303765 (E_RNA) where: Base-Base interactions energy: -2.165 where: short stacking energy: -2.165 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: 757.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -360.261856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.261856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.553231 (E_RNA) where: Base-Base interactions energy: -249.505 where: short stacking energy: -96.362 Base-Backbone interact. energy: -0.838 local terms energy: -119.210980 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -372.229148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.229148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.445624 (E_RNA) where: Base-Base interactions energy: -265.133 where: short stacking energy: -101.964 Base-Backbone interact. energy: -0.372 local terms energy: -121.940702 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 15.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -339.117752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.117752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.765937 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -95.403 Base-Backbone interact. energy: 0.062 local terms energy: -110.075125 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 12.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -332.159995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.159995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.081568 (E_RNA) where: Base-Base interactions energy: -228.717 where: short stacking energy: -91.227 Base-Backbone interact. energy: 0.097 local terms energy: -112.294523 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -290.968585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.968585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.874654 (E_RNA) where: Base-Base interactions energy: -199.467 where: short stacking energy: -78.176 Base-Backbone interact. energy: -0.150 local terms energy: -104.621726 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 12.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -356.154663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.154663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.943993 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -89.626 Base-Backbone interact. energy: -1.522 local terms energy: -101.255810 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 9.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -293.543329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.543329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.173338 (E_RNA) where: Base-Base interactions energy: -217.215 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.935 local terms energy: -97.678630 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 21.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -241.043875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.043875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.347706 (E_RNA) where: Base-Base interactions energy: -170.734 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.344 local terms energy: -92.270172 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 22.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -286.431247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.431247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.556714 (E_RNA) where: Base-Base interactions energy: -225.470 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.941 local terms energy: -76.545907 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 16.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -281.236766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.236766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.536733 (E_RNA) where: Base-Base interactions energy: -197.920 where: short stacking energy: -74.229 Base-Backbone interact. energy: -0.014 local terms energy: -101.693769 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 15.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -390.639698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.639698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.959698 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.362 local terms energy: -126.312003 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.465993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.465993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626998 (E_RNA) where: Base-Base interactions energy: -337.322 where: short stacking energy: -122.586 Base-Backbone interact. energy: 0.570 local terms energy: -110.874479 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -350.056963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.056963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.796606 (E_RNA) where: Base-Base interactions energy: -258.509 where: short stacking energy: -85.379 Base-Backbone interact. energy: -0.294 local terms energy: -106.277049 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 12.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -382.215264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.215264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.943318 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -102.450 Base-Backbone interact. energy: -1.092 local terms energy: -132.309393 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 16.728 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -381.907609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.907609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.760333 (E_RNA) where: Base-Base interactions energy: -282.124 where: short stacking energy: -103.926 Base-Backbone interact. energy: -0.397 local terms energy: -105.239075 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -23.956 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -406.503263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.503263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.951040 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.182 local terms energy: -126.582539 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 8.448 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -333.100232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.100232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.792692 (E_RNA) where: Base-Base interactions energy: -255.816 where: short stacking energy: -100.516 Base-Backbone interact. energy: -1.009 local terms energy: -95.839009 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 16.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -387.981286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.981286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.686200 (E_RNA) where: Base-Base interactions energy: -277.104 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.309 local terms energy: -121.272845 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -288.153770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.153770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.955879 (E_RNA) where: Base-Base interactions energy: -206.603 where: short stacking energy: -77.592 Base-Backbone interact. energy: -0.115 local terms energy: -104.196030 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 20.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -311.929633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.929633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.984813 (E_RNA) where: Base-Base interactions energy: -237.352 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.415 local terms energy: -90.217843 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 16.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -443.616300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.616300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.439527 (E_RNA) where: Base-Base interactions energy: -324.864 where: short stacking energy: -117.749 Base-Backbone interact. energy: 0.143 local terms energy: -130.718629 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 11.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -392.834381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.834381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.005710 (E_RNA) where: Base-Base interactions energy: -275.505 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.062 local terms energy: -124.438123 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -405.886160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.886160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.607788 (E_RNA) where: Base-Base interactions energy: -304.408 where: short stacking energy: -120.248 Base-Backbone interact. energy: -1.768 local terms energy: -118.947754 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -407.860619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.860619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.111634 (E_RNA) where: Base-Base interactions energy: -292.425 where: short stacking energy: -109.707 Base-Backbone interact. energy: 0.544 local terms energy: -130.401182 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -459.972584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.972584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.989012 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.033 local terms energy: -119.059786 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -424.830840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.830840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.939246 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.515 local terms energy: -119.180473 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 11.108 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -421.328470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.328470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.162611 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.318 local terms energy: -118.336824 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -356.283900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.283900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.210390 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -90.480 Base-Backbone interact. energy: -1.158 local terms energy: -115.130815 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 21.926 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -385.486724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.486724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.069650 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.533 local terms energy: -125.018255 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 16.583 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -349.993261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.993261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.254599 (E_RNA) where: Base-Base interactions energy: -263.749 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.450 local terms energy: -99.398352 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 13.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -453.837180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.837180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.226974 (E_RNA) where: Base-Base interactions energy: -343.947 where: short stacking energy: -126.975 Base-Backbone interact. energy: 0.957 local terms energy: -122.236554 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -416.352189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.352189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.759520 (E_RNA) where: Base-Base interactions energy: -297.935 where: short stacking energy: -101.388 Base-Backbone interact. energy: -1.142 local terms energy: -126.365874 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -433.923861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.923861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.671602 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -110.751 Base-Backbone interact. energy: -1.110 local terms energy: -115.273305 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -491.183983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.183983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.984903 (E_RNA) where: Base-Base interactions energy: -352.270 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.429 local terms energy: -139.402360 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -425.766713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.766713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.972111 (E_RNA) where: Base-Base interactions energy: -313.370 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.719 local terms energy: -123.882534 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -436.461976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.461976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.691291 (E_RNA) where: Base-Base interactions energy: -316.983 where: short stacking energy: -122.154 Base-Backbone interact. energy: -1.019 local terms energy: -126.531734 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -407.143471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.143471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.160175 (E_RNA) where: Base-Base interactions energy: -304.953 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.879 local terms energy: -111.328351 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 10.017 (S_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: -409.254720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.254720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.341227 (E_RNA) where: Base-Base interactions energy: -299.502 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.289 local terms energy: -118.550707 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -378.258825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.258825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.737530 (E_RNA) where: Base-Base interactions energy: -273.712 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.713 local terms energy: -114.312293 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 10.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -372.159006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.338482 (E_RNA) where: Base-Base interactions energy: -281.227 where: short stacking energy: -108.405 Base-Backbone interact. energy: -0.362 local terms energy: -99.749556 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -419.701202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.701202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.958389 (E_RNA) where: Base-Base interactions energy: -298.649 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.980 local terms energy: -126.366340 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -461.904146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.904146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.334880 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -131.268 Base-Backbone interact. energy: -1.194 local terms energy: -133.607618 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 12.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -485.889435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.889435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.946489 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.577 local terms energy: -132.526063 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -453.316891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.316891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.011675 (E_RNA) where: Base-Base interactions energy: -336.381 where: short stacking energy: -120.906 Base-Backbone interact. energy: -0.486 local terms energy: -123.466358 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -458.724393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.724393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.635311 (E_RNA) where: Base-Base interactions energy: -340.189 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.290 local terms energy: -123.156274 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -454.823971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.823971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.423025 (E_RNA) where: Base-Base interactions energy: -340.965 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.248 local terms energy: -124.639272 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -402.185088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.185088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.766925 (E_RNA) where: Base-Base interactions energy: -296.851 where: short stacking energy: -112.206 Base-Backbone interact. energy: 0.568 local terms energy: -123.484365 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 17.582 (S_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: 6 Temperature: 1.250000 Total energy: -408.502044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.502044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.962721 (E_RNA) where: Base-Base interactions energy: -290.996 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.157 local terms energy: -130.809187 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 13.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -400.508776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.508776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.916602 (E_RNA) where: Base-Base interactions energy: -304.129 where: short stacking energy: -116.655 Base-Backbone interact. energy: -0.722 local terms energy: -108.065672 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 12.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -324.372390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.372390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.209969 (E_RNA) where: Base-Base interactions energy: -238.467 where: short stacking energy: -86.343 Base-Backbone interact. energy: -0.137 local terms energy: -95.606234 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 9.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -418.294366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.294366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.140823 (E_RNA) where: Base-Base interactions energy: -295.810 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.402 local terms energy: -130.152660 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 7.846 (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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -524.695463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432220 (E_RNA) where: Base-Base interactions energy: -381.837 where: short stacking energy: -138.902 Base-Backbone interact. energy: 1.435 local terms energy: -146.030662 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -40.169 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -439.318239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.318239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.029654 (E_RNA) where: Base-Base interactions energy: -329.093 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.338 local terms energy: -122.598687 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 12.711 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -465.251262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.251262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.368529 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -124.828 Base-Backbone interact. energy: 1.271 local terms energy: -129.672489 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 7.117 (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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -450.223609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.223609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.291694 (E_RNA) where: Base-Base interactions energy: -329.027 where: short stacking energy: -116.202 Base-Backbone interact. energy: 0.428 local terms energy: -130.692550 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -422.710763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.710763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.044515 (E_RNA) where: Base-Base interactions energy: -304.972 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.857 local terms energy: -130.216204 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 13.334 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -462.358236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.358236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.905299 (E_RNA) where: Base-Base interactions energy: -333.047 where: short stacking energy: -124.621 Base-Backbone interact. energy: -0.949 local terms energy: -140.798286 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -418.797482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.797482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.228247 (E_RNA) where: Base-Base interactions energy: -308.328 where: short stacking energy: -103.731 Base-Backbone interact. energy: -0.547 local terms energy: -115.352682 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -409.592204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.592204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.199859 (E_RNA) where: Base-Base interactions energy: -296.324 where: short stacking energy: -113.970 Base-Backbone interact. energy: 3.476 local terms energy: -126.351234 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -380.425152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.674896 (E_RNA) where: Base-Base interactions energy: -276.676 where: short stacking energy: -102.081 Base-Backbone interact. energy: -1.113 local terms energy: -123.216747 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 20.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -526.045187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.933582 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -147.932 Base-Backbone interact. energy: 0.047 local terms energy: -142.194233 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -426.251102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.251102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.364736 (E_RNA) where: Base-Base interactions energy: -323.152 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.079 local terms energy: -114.485265 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -476.126351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.126351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.983747 (E_RNA) where: Base-Base interactions energy: -329.050 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.640 local terms energy: -155.293835 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -454.357869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.357869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.988233 (E_RNA) where: Base-Base interactions energy: -343.525 where: short stacking energy: -130.838 Base-Backbone interact. energy: -0.086 local terms energy: -121.377644 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 10.630 (S_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: 8 Temperature: 1.100000 Total energy: -449.910194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.768053 (E_RNA) where: Base-Base interactions energy: -329.080 where: short stacking energy: -119.986 Base-Backbone interact. energy: -1.764 local terms energy: -130.622319 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -414.184054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.184054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.823075 (E_RNA) where: Base-Base interactions energy: -301.679 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.719 local terms energy: -119.424870 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 7.639 (S_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: 8 Temperature: 1.200000 Total energy: -458.956871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.956871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.166929 (E_RNA) where: Base-Base interactions energy: -340.705 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.211 local terms energy: -127.250526 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 9.210 (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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -424.447280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.447280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.411237 (E_RNA) where: Base-Base interactions energy: -309.242 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.822 local terms energy: -122.346773 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -404.754882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.754882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.029615 (E_RNA) where: Base-Base interactions energy: -291.270 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.390 local terms energy: -125.687463 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 12.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -410.529018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.529018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.267350 (E_RNA) where: Base-Base interactions energy: -297.458 where: short stacking energy: -120.807 Base-Backbone interact. energy: 0.315 local terms energy: -130.124561 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 16.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -532.703410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.703410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633946 (E_RNA) where: Base-Base interactions energy: -387.700 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.147 local terms energy: -145.786781 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -500.483467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.483467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.490761 (E_RNA) where: Base-Base interactions energy: -366.278 where: short stacking energy: -141.842 Base-Backbone interact. energy: 0.873 local terms energy: -143.084809 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 8.007 (S_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: 9 Temperature: 1.000000 Total energy: -428.753753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.753753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.146338 (E_RNA) where: Base-Base interactions energy: -328.889 where: short stacking energy: -118.864 Base-Backbone interact. energy: -1.268 local terms energy: -109.862621 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -470.908820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.908820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.678721 (E_RNA) where: Base-Base interactions energy: -341.664 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.300 local terms energy: -135.810807 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -443.017245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.017245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.240684 (E_RNA) where: Base-Base interactions energy: -325.202 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.124 local terms energy: -128.914826 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 11.223 (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: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -451.690778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.690778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.077354 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.228 local terms energy: -129.856680 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 15.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.574986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.574986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.951096 (E_RNA) where: Base-Base interactions energy: -300.120 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.908 local terms energy: -123.923066 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -423.459032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.459032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.558446 (E_RNA) where: Base-Base interactions energy: -317.006 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.945 local terms energy: -117.607635 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 12.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -414.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.964186 (E_RNA) where: Base-Base interactions energy: -317.585 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.170 local terms energy: -105.209240 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -401.023507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.023507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.023218 (E_RNA) where: Base-Base interactions energy: -302.791 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.939 local terms energy: -109.293759 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -484.167492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.167492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.020837 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -131.349 Base-Backbone interact. energy: -0.001 local terms energy: -134.048344 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 7.853 (S_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: 10 Temperature: 0.950000 Total energy: -520.098628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.690301 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.472 local terms energy: -142.244231 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -487.875445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.875445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.064096 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -120.965 Base-Backbone interact. energy: -1.255 local terms energy: -142.217377 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -425.069558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.069558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.590468 (E_RNA) where: Base-Base interactions energy: -315.622 where: short stacking energy: -122.474 Base-Backbone interact. energy: -2.193 local terms energy: -117.623607 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -466.516033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.516033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.681418 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.792 local terms energy: -144.874592 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 9.165 (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: 10 Temperature: 1.150000 Total energy: -447.831993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.831993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.564225 (E_RNA) where: Base-Base interactions energy: -319.433 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.098 local terms energy: -138.032828 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.663658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.663658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.321131 (E_RNA) where: Base-Base interactions energy: -321.897 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.734 local terms energy: -132.689308 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 8.657 (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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -410.843176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.843176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.102767 (E_RNA) where: Base-Base interactions energy: -299.013 where: short stacking energy: -108.904 Base-Backbone interact. energy: 0.959 local terms energy: -123.048349 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -403.770556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.770556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.164428 (E_RNA) where: Base-Base interactions energy: -296.588 where: short stacking energy: -121.355 Base-Backbone interact. energy: -0.520 local terms energy: -121.057012 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 14.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -400.577517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.577517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.847696 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -111.055 Base-Backbone interact. energy: -1.290 local terms energy: -117.151040 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 17.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -511.644840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.644840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.591467 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.015 local terms energy: -140.254473 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 7.947 (S_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: 11 Temperature: 0.950000 Total energy: -525.350013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.821708 (E_RNA) where: Base-Base interactions energy: -384.913 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.061 local terms energy: -143.847618 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 3.472 (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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -488.629694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286904 (E_RNA) where: Base-Base interactions energy: -353.229 where: short stacking energy: -128.950 Base-Backbone interact. energy: -2.090 local terms energy: -139.967732 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -468.140746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.140746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.468067 (E_RNA) where: Base-Base interactions energy: -339.053 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.195 local terms energy: -141.219620 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 12.327 (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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -423.891025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.891025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.496927 (E_RNA) where: Base-Base interactions energy: -310.940 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.621 local terms energy: -120.935638 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -455.046136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.046136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.627254 (E_RNA) where: Base-Base interactions energy: -333.021 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.669 local terms energy: -127.937690 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 6.581 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -427.417668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.417668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.949510 (E_RNA) where: Base-Base interactions energy: -319.428 where: short stacking energy: -120.552 Base-Backbone interact. energy: 0.393 local terms energy: -123.913645 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 15.532 (S_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: 11 Temperature: 1.250000 Total energy: -406.579048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.579048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.851832 (E_RNA) where: Base-Base interactions energy: -303.240 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.248 local terms energy: -109.363840 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -418.365979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.365979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.062054 (E_RNA) where: Base-Base interactions energy: -313.300 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.452 local terms energy: -119.310520 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 14.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -407.808899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.808899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405814 (E_RNA) where: Base-Base interactions energy: -313.816 where: short stacking energy: -115.600 Base-Backbone interact. energy: 0.231 local terms energy: -99.820456 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 5.597 (S_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: 12 Temperature: 0.900000 Total energy: -525.773124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.773124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577315 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -150.567 Base-Backbone interact. energy: 1.512 local terms energy: -145.660471 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -494.319613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.319613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.396859 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -143.527 Base-Backbone interact. energy: 0.047 local terms energy: -143.738585 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 9.077 (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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -500.086357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.086357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.063939 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.315 local terms energy: -138.195962 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -490.075647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.075647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556446 (E_RNA) where: Base-Base interactions energy: -350.953 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.219 local terms energy: -148.960977 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -454.393667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.393667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.210705 (E_RNA) where: Base-Base interactions energy: -334.709 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.993 local terms energy: -124.508513 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 5.817 (S_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: -458.388205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.388205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336249 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.453 local terms energy: -125.846853 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -403.535894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.535894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.894333 (E_RNA) where: Base-Base interactions energy: -290.879 where: short stacking energy: -114.868 Base-Backbone interact. energy: 9.182 local terms energy: -129.197399 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -419.682961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.682961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.537256 (E_RNA) where: Base-Base interactions energy: -315.382 where: short stacking energy: -112.036 Base-Backbone interact. energy: -0.428 local terms energy: -123.726651 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 19.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -430.055456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.055456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.062079 (E_RNA) where: Base-Base interactions energy: -327.160 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.900 local terms energy: -108.001715 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -444.308070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.308070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.703946 (E_RNA) where: Base-Base interactions energy: -330.245 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.120 local terms energy: -119.338637 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -533.963703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.963703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.589140 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -152.385 Base-Backbone interact. energy: 0.925 local terms energy: -154.901076 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 3.625 (S_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: 13 Temperature: 0.950000 Total energy: -509.155465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.877142 (E_RNA) where: Base-Base interactions energy: -363.839 where: short stacking energy: -138.297 Base-Backbone interact. energy: 0.368 local terms energy: -150.406824 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -487.429280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.429280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.239597 (E_RNA) where: Base-Base interactions energy: -349.146 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.366 local terms energy: -146.718463 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -490.595909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.595909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.291802 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.181 local terms energy: -140.453293 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -470.504624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.504624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.111800 (E_RNA) where: Base-Base interactions energy: -342.879 where: short stacking energy: -126.062 Base-Backbone interact. energy: -0.183 local terms energy: -131.049813 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -476.907612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.907612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.892685 (E_RNA) where: Base-Base interactions energy: -361.430 where: short stacking energy: -129.611 Base-Backbone interact. energy: -1.634 local terms energy: -115.701910 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -413.128672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.128672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.478555 (E_RNA) where: Base-Base interactions energy: -296.999 where: short stacking energy: -118.207 Base-Backbone interact. energy: 1.002 local terms energy: -124.481993 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 7.350 (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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -423.830465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.830465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.201401 (E_RNA) where: Base-Base interactions energy: -317.061 where: short stacking energy: -114.009 Base-Backbone interact. energy: -1.077 local terms energy: -114.063836 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -408.716715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.716715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.737070 (E_RNA) where: Base-Base interactions energy: -315.610 where: short stacking energy: -118.442 Base-Backbone interact. energy: -0.462 local terms energy: -109.665188 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -7.306 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 17.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -442.747911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.747911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.818711 (E_RNA) where: Base-Base interactions energy: -321.260 where: short stacking energy: -113.391 Base-Backbone interact. energy: -0.002 local terms energy: -124.556468 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -533.700612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.700612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.452689 (E_RNA) where: Base-Base interactions energy: -388.603 where: short stacking energy: -139.675 Base-Backbone interact. energy: 0.149 local terms energy: -146.999024 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -506.236462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.236462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.569099 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -140.835 Base-Backbone interact. energy: -1.547 local terms energy: -140.679511 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -505.827377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.827377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361865 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.443 local terms energy: -143.079608 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 7.534 (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: 14 Temperature: 1.050000 Total energy: -472.069010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.069010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.711012 (E_RNA) where: Base-Base interactions energy: -347.318 where: short stacking energy: -131.782 Base-Backbone interact. energy: 0.470 local terms energy: -134.594378 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -480.805159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.805159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575035 (E_RNA) where: Base-Base interactions energy: -341.862 where: short stacking energy: -126.864 Base-Backbone interact. energy: -0.996 local terms energy: -143.133688 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.715454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.715454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.411033 (E_RNA) where: Base-Base interactions energy: -338.845 where: short stacking energy: -132.057 Base-Backbone interact. energy: -3.946 local terms energy: -135.620373 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -429.465937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.465937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.089385 (E_RNA) where: Base-Base interactions energy: -316.339 where: short stacking energy: -108.287 Base-Backbone interact. energy: -1.837 local terms energy: -116.912884 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -413.309369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.309369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.913445 (E_RNA) where: Base-Base interactions energy: -290.503 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.163 local terms energy: -127.246698 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -27.617 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: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -439.735021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.735021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.841986 (E_RNA) where: Base-Base interactions energy: -312.935 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.110 local terms energy: -132.796833 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -397.686214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.686214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.827903 (E_RNA) where: Base-Base interactions energy: -291.613 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.282 local terms energy: -118.932962 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 13.142 (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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -520.762918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.762918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895167 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.115 local terms energy: -145.560126 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.132 (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: 15 Temperature: 0.950000 Total energy: -518.682186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.682186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.484128 (E_RNA) where: Base-Base interactions energy: -370.266 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.674 local terms energy: -153.544789 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -505.511322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.511322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.975652 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -136.148 Base-Backbone interact. energy: -1.088 local terms energy: -142.621791 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -514.577116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.577116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.886947 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.069 local terms energy: -140.229808 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -37.930 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: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -457.909988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.909988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.376856 (E_RNA) where: Base-Base interactions energy: -338.588 where: short stacking energy: -123.401 Base-Backbone interact. energy: 0.053 local terms energy: -130.624584 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -457.588887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.588887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.897199 (E_RNA) where: Base-Base interactions energy: -334.899 where: short stacking energy: -126.148 Base-Backbone interact. energy: -2.952 local terms energy: -128.045901 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -454.552702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.552702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436557 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -128.294 Base-Backbone interact. energy: -1.734 local terms energy: -123.194759 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 6.884 (S_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: 15 Temperature: 1.250000 Total energy: -462.054862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.054862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.893516 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.011 local terms energy: -124.066413 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -387.896432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.896432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.682281 (E_RNA) where: Base-Base interactions energy: -287.801 where: short stacking energy: -102.711 Base-Backbone interact. energy: 0.289 local terms energy: -112.169695 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 11.786 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -396.617989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.617989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.856943 (E_RNA) where: Base-Base interactions energy: -302.053 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.545 local terms energy: -112.258196 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 18.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -531.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.251796 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.605 local terms energy: -142.422861 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -517.385427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.385427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.946563 (E_RNA) where: Base-Base interactions energy: -386.714 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.074 local terms energy: -131.159107 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -506.018552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.018552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.575706 (E_RNA) where: Base-Base interactions energy: -360.831 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.797 local terms energy: -146.948326 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -511.599031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.599031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.851726 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.552 local terms energy: -137.996025 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 1.253 (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: 16 Temperature: 1.100000 Total energy: -466.858628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.661030 (E_RNA) where: Base-Base interactions energy: -337.933 where: short stacking energy: -126.874 Base-Backbone interact. energy: -1.330 local terms energy: -135.398516 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -457.043884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.043884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.912727 (E_RNA) where: Base-Base interactions energy: -324.973 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.107 local terms energy: -146.307390 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 13.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -465.489571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.489571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.942067 (E_RNA) where: Base-Base interactions energy: -335.897 where: short stacking energy: -122.269 Base-Backbone interact. energy: -1.739 local terms energy: -136.306650 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 8.452 (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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -465.493046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.493046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.236577 (E_RNA) where: Base-Base interactions energy: -339.568 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.305 local terms energy: -128.363530 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -38.292 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: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -377.233663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.233663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.401550 (E_RNA) where: Base-Base interactions energy: -283.078 where: short stacking energy: -104.798 Base-Backbone interact. energy: 1.291 local terms energy: -114.614474 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 19.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -374.332501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.332501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.456871 (E_RNA) where: Base-Base interactions energy: -267.948 where: short stacking energy: -99.466 Base-Backbone interact. energy: -0.305 local terms energy: -117.203541 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -544.490142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806983 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -153.857 Base-Backbone interact. energy: -1.206 local terms energy: -156.003819 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -519.738121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.738121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.098965 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -139.143 Base-Backbone interact. energy: 1.014 local terms energy: -148.163146 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -509.266641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.347419 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.528 local terms energy: -145.856440 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -515.832618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.832618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.041555 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -142.630 Base-Backbone interact. energy: -1.271 local terms energy: -129.279896 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 1.209 (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: 17 Temperature: 1.100000 Total energy: -459.467653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.467653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.212937 (E_RNA) where: Base-Base interactions energy: -352.621 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.491 local terms energy: -112.100874 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -462.728857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.728857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.987664 (E_RNA) where: Base-Base interactions energy: -331.471 where: short stacking energy: -118.320 Base-Backbone interact. energy: -1.227 local terms energy: -137.289989 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -443.874006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.874006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.748798 (E_RNA) where: Base-Base interactions energy: -318.087 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.234 local terms energy: -134.427241 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 8.875 (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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -453.060715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.912763 (E_RNA) where: Base-Base interactions energy: -336.213 where: short stacking energy: -126.747 Base-Backbone interact. energy: -0.101 local terms energy: -121.599471 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -391.285084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.285084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.863911 (E_RNA) where: Base-Base interactions energy: -293.758 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.008 local terms energy: -118.097867 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 20.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -378.424470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.424470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061915 (E_RNA) where: Base-Base interactions energy: -263.138 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.106 local terms energy: -123.817692 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -530.706117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144388 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -144.202 Base-Backbone interact. energy: 0.384 local terms energy: -145.946733 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.567 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -529.515521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.515521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.688138 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -148.320 Base-Backbone interact. energy: 0.508 local terms energy: -144.093741 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -515.073104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.407525 (E_RNA) where: Base-Base interactions energy: -379.569 where: short stacking energy: -138.480 Base-Backbone interact. energy: -0.167 local terms energy: -136.672167 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -504.226487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.226487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.829370 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.871 local terms energy: -138.427563 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 3.603 (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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -465.032426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.032426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.109662 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -120.648 Base-Backbone interact. energy: 2.375 local terms energy: -141.444677 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -473.982959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.982959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.442565 (E_RNA) where: Base-Base interactions energy: -349.916 where: short stacking energy: -130.384 Base-Backbone interact. energy: 0.462 local terms energy: -132.988797 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -462.929526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.929526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361154 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -127.982 Base-Backbone interact. energy: 0.001 local terms energy: -124.315239 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 5.432 (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: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -432.433052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.433052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.768619 (E_RNA) where: Base-Base interactions energy: -303.903 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.854 local terms energy: -136.719657 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -383.021868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.021868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.257588 (E_RNA) where: Base-Base interactions energy: -271.895 where: short stacking energy: -102.810 Base-Backbone interact. energy: 0.300 local terms energy: -120.663326 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -365.437841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.437841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.914021 (E_RNA) where: Base-Base interactions energy: -276.565 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.497 local terms energy: -108.852268 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 20.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -526.005104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.005104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.379740 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -140.233 Base-Backbone interact. energy: 1.036 local terms energy: -154.429315 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -527.589100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.894838 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.364 local terms energy: -131.284123 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -516.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.841225 (E_RNA) where: Base-Base interactions energy: -367.656 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.790 local terms energy: -151.395832 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -502.300248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.300248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833014 (E_RNA) where: Base-Base interactions energy: -366.794 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.908 local terms energy: -139.130361 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -474.658434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.658434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.455908 (E_RNA) where: Base-Base interactions energy: -343.186 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.718 local terms energy: -138.326299 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -482.154889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.154889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.228350 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -128.257 Base-Backbone interact. energy: 0.632 local terms energy: -131.216634 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -450.165531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.165531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.671624 (E_RNA) where: Base-Base interactions energy: -316.790 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.318 local terms energy: -140.564467 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 7.506 (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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -402.819694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.819694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.322142 (E_RNA) where: Base-Base interactions energy: -291.368 where: short stacking energy: -107.570 Base-Backbone interact. energy: 3.505 local terms energy: -122.458946 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 7.502 (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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -424.251308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.251308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.390603 (E_RNA) where: Base-Base interactions energy: -307.125 where: short stacking energy: -112.050 Base-Backbone interact. energy: 0.588 local terms energy: -128.852837 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 11.139 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -365.605039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.048171 (E_RNA) where: Base-Base interactions energy: -269.890 where: short stacking energy: -109.182 Base-Backbone interact. energy: 0.186 local terms energy: -111.343831 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -526.372037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.372037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.057153 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.142 local terms energy: -150.025271 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -522.504687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.533471 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.290 local terms energy: -142.289722 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -513.528843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.528843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657340 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -145.115 Base-Backbone interact. energy: -1.868 local terms energy: -142.000630 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -496.912404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.472110 (E_RNA) where: Base-Base interactions energy: -354.897 where: short stacking energy: -134.582 Base-Backbone interact. energy: -0.816 local terms energy: -145.759206 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -488.947132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.947132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.431790 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.579 local terms energy: -131.579127 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -463.044069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.044069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.301614 (E_RNA) where: Base-Base interactions energy: -338.144 where: short stacking energy: -125.475 Base-Backbone interact. energy: -1.149 local terms energy: -127.500256 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 3.258 (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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -461.019898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.019898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.142726 (E_RNA) where: Base-Base interactions energy: -332.547 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.735 local terms energy: -135.860999 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -396.080141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.080141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.534449 (E_RNA) where: Base-Base interactions energy: -283.161 where: short stacking energy: -105.713 Base-Backbone interact. energy: 0.952 local terms energy: -119.326200 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -409.174826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.174826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.031786 (E_RNA) where: Base-Base interactions energy: -313.678 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.620 local terms energy: -116.734040 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 21.857 (S_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: 20 Temperature: 1.350000 Total energy: -394.745055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.745055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.611099 (E_RNA) where: Base-Base interactions energy: -285.458 where: short stacking energy: -109.362 Base-Backbone interact. energy: 4.465 local terms energy: -131.618588 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 17.866 (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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -538.100465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.790963 (E_RNA) where: Base-Base interactions energy: -389.820 where: short stacking energy: -144.129 Base-Backbone interact. energy: 0.702 local terms energy: -150.672637 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -511.792594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.792594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.445457 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.478 local terms energy: -147.131365 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 8.653 (S_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: 21 Temperature: 1.000000 Total energy: -527.938597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.938597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.344724 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.237 local terms energy: -138.795109 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -38.179 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: 21 Temperature: 1.050000 Total energy: -489.617962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.053958 (E_RNA) where: Base-Base interactions energy: -367.420 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.100 local terms energy: -129.533945 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -490.502093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.502093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.798292 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -135.342 Base-Backbone interact. energy: 3.144 local terms energy: -145.461191 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -460.080026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.080026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.249915 (E_RNA) where: Base-Base interactions energy: -338.986 where: short stacking energy: -124.973 Base-Backbone interact. energy: 0.061 local terms energy: -126.324503 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -449.187616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.187616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.778958 (E_RNA) where: Base-Base interactions energy: -338.436 where: short stacking energy: -123.159 Base-Backbone interact. energy: -0.723 local terms energy: -118.619634 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -423.079487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.285482 (E_RNA) where: Base-Base interactions energy: -306.486 where: short stacking energy: -107.516 Base-Backbone interact. energy: -1.734 local terms energy: -124.065313 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 9.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -396.326039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.326039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.322737 (E_RNA) where: Base-Base interactions energy: -302.616 where: short stacking energy: -112.791 Base-Backbone interact. energy: -1.407 local terms energy: -101.299867 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -389.785645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.785645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.534513 (E_RNA) where: Base-Base interactions energy: -293.602 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.875 local terms energy: -114.057046 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 18.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -531.114757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.114757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.776926 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -141.964 Base-Backbone interact. energy: -1.300 local terms energy: -150.024368 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -521.103982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.103982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.423850 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.013 local terms energy: -137.403070 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -493.584473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.584473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.168735 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -131.636 Base-Backbone interact. energy: 0.341 local terms energy: -144.305192 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 5.584 (S_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: 22 Temperature: 1.050000 Total energy: -538.685727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.685727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155566 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.256 local terms energy: -140.978954 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -40.129 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -486.789978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.789978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770671 (E_RNA) where: Base-Base interactions energy: -350.824 where: short stacking energy: -128.968 Base-Backbone interact. energy: -1.083 local terms energy: -140.863686 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -463.143702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.143702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.684488 (E_RNA) where: Base-Base interactions energy: -332.435 where: short stacking energy: -126.676 Base-Backbone interact. energy: 0.243 local terms energy: -138.492637 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -40.999 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -451.760450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.760450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.651035 (E_RNA) where: Base-Base interactions energy: -338.169 where: short stacking energy: -130.724 Base-Backbone interact. energy: -0.801 local terms energy: -118.681672 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -448.599485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.599485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.449416 (E_RNA) where: Base-Base interactions energy: -333.748 where: short stacking energy: -123.128 Base-Backbone interact. energy: -1.307 local terms energy: -119.394301 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -400.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.204059 (E_RNA) where: Base-Base interactions energy: -289.095 where: short stacking energy: -110.432 Base-Backbone interact. energy: -0.099 local terms energy: -129.010006 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -389.835670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.835670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.399809 (E_RNA) where: Base-Base interactions energy: -296.556 where: short stacking energy: -109.491 Base-Backbone interact. energy: 1.326 local terms energy: -102.169212 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 7.564 (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: 23 Temperature: 0.900000 Total energy: -532.824401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.415453 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.458 local terms energy: -150.828306 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -526.433598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.433598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.090538 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.011 local terms energy: -146.386110 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -42.207 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -515.834591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.834591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.274487 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.094 local terms energy: -153.196401 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -532.898090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.479080 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.449 local terms energy: -140.639221 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -503.385900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.385900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.431916 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -137.351 Base-Backbone interact. energy: -1.928 local terms energy: -131.965007 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 5.046 (S_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: 23 Temperature: 1.150000 Total energy: -474.627415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.627415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.636282 (E_RNA) where: Base-Base interactions energy: -344.151 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.703 local terms energy: -135.782457 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -468.417860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.417860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182237 (E_RNA) where: Base-Base interactions energy: -341.608 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.711 local terms energy: -133.862550 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -436.654077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.654077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.340807 (E_RNA) where: Base-Base interactions energy: -320.820 where: short stacking energy: -120.619 Base-Backbone interact. energy: -1.107 local terms energy: -120.807438 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -411.675704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.675704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.929253 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.178 local terms energy: -129.867709 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 22.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -386.726838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.726838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.667735 (E_RNA) where: Base-Base interactions energy: -291.368 where: short stacking energy: -109.318 Base-Backbone interact. energy: 2.861 local terms energy: -108.159983 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 9.941 (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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -530.416282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.416282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184985 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.092 local terms energy: -141.837852 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -521.016339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.016339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.998868 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.034 local terms energy: -148.878791 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 2.983 (S_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: 24 Temperature: 1.000000 Total energy: -542.725478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.902616 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.343 local terms energy: -143.940063 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -41.200 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.281822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.281822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.372507 (E_RNA) where: Base-Base interactions energy: -361.628 where: short stacking energy: -137.697 Base-Backbone interact. energy: -0.267 local terms energy: -145.476792 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -500.217761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.217761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834477 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -137.663 Base-Backbone interact. energy: 0.316 local terms energy: -141.261583 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 6.617 (S_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: 24 Temperature: 1.150000 Total energy: -476.594017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.594017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.621644 (E_RNA) where: Base-Base interactions energy: -348.703 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.612 local terms energy: -132.305948 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -442.119985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.119985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.602045 (E_RNA) where: Base-Base interactions energy: -331.410 where: short stacking energy: -119.553 Base-Backbone interact. energy: 0.619 local terms energy: -118.811650 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -448.300456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.300456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.401897 (E_RNA) where: Base-Base interactions energy: -335.250 where: short stacking energy: -118.929 Base-Backbone interact. energy: 2.927 local terms energy: -121.078618 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 5.101 (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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -390.437443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.437443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.424150 (E_RNA) where: Base-Base interactions energy: -287.528 where: short stacking energy: -106.828 Base-Backbone interact. energy: 1.602 local terms energy: -110.497708 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -389.870386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.813600 (E_RNA) where: Base-Base interactions energy: -288.046 where: short stacking energy: -107.772 Base-Backbone interact. energy: -2.455 local terms energy: -112.312165 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 12.943 (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: 25 Temperature: 0.900000 Total energy: -534.835357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.835357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.056399 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.033 local terms energy: -148.179512 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -556.162671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.162671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.094301 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.116 local terms energy: -156.938511 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -42.288 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: 25 Temperature: 1.000000 Total energy: -498.143322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650452 (E_RNA) where: Base-Base interactions energy: -371.180 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.516 local terms energy: -130.954744 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -516.303870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.303870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510389 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -141.683 Base-Backbone interact. energy: -1.505 local terms energy: -142.739295 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -495.803654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.784798 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.321 local terms energy: -145.301514 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -458.513955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.513955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.166655 (E_RNA) where: Base-Base interactions energy: -329.251 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.333 local terms energy: -134.582594 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -460.284233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.284233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109058 (E_RNA) where: Base-Base interactions energy: -331.766 where: short stacking energy: -125.329 Base-Backbone interact. energy: -2.176 local terms energy: -136.167338 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -410.743132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.743132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.313577 (E_RNA) where: Base-Base interactions energy: -293.687 where: short stacking energy: -103.009 Base-Backbone interact. energy: 1.591 local terms energy: -127.217200 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -434.061260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.061260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.827034 (E_RNA) where: Base-Base interactions energy: -328.556 where: short stacking energy: -119.813 Base-Backbone interact. energy: 0.002 local terms energy: -112.004364 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -388.167393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.167393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.322817 (E_RNA) where: Base-Base interactions energy: -293.682 where: short stacking energy: -108.468 Base-Backbone interact. energy: -0.313 local terms energy: -109.327665 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 15.155 (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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -571.567569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077655 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.258 local terms energy: -155.937455 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -536.606817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.606817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383491 (E_RNA) where: Base-Base interactions energy: -382.212 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.220 local terms energy: -154.950928 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -43.347 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -520.323677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.323677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068957 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.719 local terms energy: -143.948949 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 1.745 (S_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: 26 Temperature: 1.050000 Total energy: -501.750319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.750319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.979686 (E_RNA) where: Base-Base interactions energy: -370.393 where: short stacking energy: -142.608 Base-Backbone interact. energy: -1.158 local terms energy: -134.428150 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 4.229 (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: 26 Temperature: 1.100000 Total energy: -474.738045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.738045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.278693 (E_RNA) where: Base-Base interactions energy: -339.948 where: short stacking energy: -129.047 Base-Backbone interact. energy: -1.260 local terms energy: -140.070257 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -483.460388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.460388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.458271 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.873 local terms energy: -122.933051 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -447.630554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.630554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.376705 (E_RNA) where: Base-Base interactions energy: -332.587 where: short stacking energy: -128.536 Base-Backbone interact. energy: -1.322 local terms energy: -123.467643 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -397.020508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.020508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.595367 (E_RNA) where: Base-Base interactions energy: -288.731 where: short stacking energy: -107.169 Base-Backbone interact. energy: 2.491 local terms energy: -115.355228 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -428.305640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.305640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.068040 (E_RNA) where: Base-Base interactions energy: -305.462 where: short stacking energy: -112.107 Base-Backbone interact. energy: -0.738 local terms energy: -131.438535 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -367.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685944 (E_RNA) where: Base-Base interactions energy: -272.116 where: short stacking energy: -91.601 Base-Backbone interact. energy: -0.174 local terms energy: -111.396286 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 16.503 (S_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: 27 Temperature: 0.900000 Total energy: -566.264568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405567 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.003 local terms energy: -147.129772 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -39.799 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -529.213036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.213036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124578 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.923 local terms energy: -142.220261 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -521.863867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.863867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.277119 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -138.684 Base-Backbone interact. energy: 1.271 local terms energy: -148.935227 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -41.019 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -492.425727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.425727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.804119 (E_RNA) where: Base-Base interactions energy: -358.591 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.541 local terms energy: -139.672227 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -479.327777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.327777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.453180 (E_RNA) where: Base-Base interactions energy: -351.625 where: short stacking energy: -139.147 Base-Backbone interact. energy: -1.924 local terms energy: -134.904122 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -487.804385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.462085 (E_RNA) where: Base-Base interactions energy: -363.805 where: short stacking energy: -141.332 Base-Backbone interact. energy: 0.575 local terms energy: -129.232103 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -437.213933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.213933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.384495 (E_RNA) where: Base-Base interactions energy: -320.854 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.839 local terms energy: -127.690975 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 12.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -444.259748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.259748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.092834 (E_RNA) where: Base-Base interactions energy: -322.248 where: short stacking energy: -122.847 Base-Backbone interact. energy: 2.182 local terms energy: -133.109589 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -398.439429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.439429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.691790 (E_RNA) where: Base-Base interactions energy: -286.419 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.608 local terms energy: -116.664715 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 5.252 (S_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: 27 Temperature: 1.350000 Total energy: -381.387212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.130267 (E_RNA) where: Base-Base interactions energy: -279.526 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.154 local terms energy: -115.449893 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 13.743 (S_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: 28 Temperature: 0.900000 Total energy: -574.844935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951067 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.018 local terms energy: -160.868339 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -522.381239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.381239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.694641 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.690 local terms energy: -151.201517 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -526.251502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.251502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.119653 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -142.742 Base-Backbone interact. energy: 0.365 local terms energy: -145.003036 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -39.323 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -503.468651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.468651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.318015 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -141.219 Base-Backbone interact. energy: 0.110 local terms energy: -149.086718 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 9.849 (S_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: 28 Temperature: 1.100000 Total energy: -509.021017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.021017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.047753 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -141.222 Base-Backbone interact. energy: 0.851 local terms energy: -132.887205 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -470.267727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.267727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.580981 (E_RNA) where: Base-Base interactions energy: -346.775 where: short stacking energy: -127.799 Base-Backbone interact. energy: -1.827 local terms energy: -129.361217 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -435.963891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.963891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.185127 (E_RNA) where: Base-Base interactions energy: -315.994 where: short stacking energy: -115.508 Base-Backbone interact. energy: -1.706 local terms energy: -123.484662 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -477.649756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.649756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.134210 (E_RNA) where: Base-Base interactions energy: -352.572 where: short stacking energy: -134.948 Base-Backbone interact. energy: -1.085 local terms energy: -128.477387 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 4.484 (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: 28 Temperature: 1.300000 Total energy: -396.673516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.673516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232639 (E_RNA) where: Base-Base interactions energy: -311.410 where: short stacking energy: -111.117 Base-Backbone interact. energy: -0.848 local terms energy: -101.974458 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 17.559 (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: 28 Temperature: 1.350000 Total energy: -400.056854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.056854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.986622 (E_RNA) where: Base-Base interactions energy: -297.072 where: short stacking energy: -98.265 Base-Backbone interact. energy: 0.257 local terms energy: -112.171269 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -583.682443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791948 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.404 local terms energy: -152.785879 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -47.770 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -537.343771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.519126 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.001 local terms energy: -151.460523 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -532.491683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544054 (E_RNA) where: Base-Base interactions energy: -388.293 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.551 local terms energy: -148.700056 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -512.052367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.052367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.507347 (E_RNA) where: Base-Base interactions energy: -382.855 where: short stacking energy: -145.969 Base-Backbone interact. energy: 0.840 local terms energy: -131.493165 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -499.931563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.931563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.227719 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -133.280 Base-Backbone interact. energy: 0.160 local terms energy: -140.153318 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -460.613090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.613090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.558517 (E_RNA) where: Base-Base interactions energy: -343.558 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.937 local terms energy: -123.018762 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -442.364755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.364755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.799789 (E_RNA) where: Base-Base interactions energy: -327.313 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.918 local terms energy: -120.568932 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -433.972188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.972188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.691143 (E_RNA) where: Base-Base interactions energy: -324.473 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.919 local terms energy: -119.299611 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 10.719 (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: 29 Temperature: 1.300000 Total energy: -384.728578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.728578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014529 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -105.800 Base-Backbone interact. energy: -1.055 local terms energy: -127.199055 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 16.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -387.293136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.293136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.514813 (E_RNA) where: Base-Base interactions energy: -284.377 where: short stacking energy: -98.779 Base-Backbone interact. energy: 3.564 local terms energy: -113.702032 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 7.222 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -532.591200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.591200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942693 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -141.752 Base-Backbone interact. energy: 1.131 local terms energy: -147.872989 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -41.750 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -576.241460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.241460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479857 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.529 local terms energy: -157.500372 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -45.081 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -534.432654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.370488 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -143.480 Base-Backbone interact. energy: 1.393 local terms energy: -142.720421 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -517.900026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.900026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.885369 (E_RNA) where: Base-Base interactions energy: -380.084 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.260 local terms energy: -139.541812 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 1.985 (S_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: 30 Temperature: 1.100000 Total energy: -487.256761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.256761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.452382 (E_RNA) where: Base-Base interactions energy: -365.025 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.701 local terms energy: -130.917388 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -483.403774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.155344 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.214 local terms energy: -141.819322 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -444.165422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.165422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.180374 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.591 local terms energy: -115.030109 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 8.015 (S_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: 30 Temperature: 1.250000 Total energy: -410.567460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.567460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.965670 (E_RNA) where: Base-Base interactions energy: -300.453 where: short stacking energy: -109.517 Base-Backbone interact. energy: -1.541 local terms energy: -111.971750 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -397.814720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.814720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.679555 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -112.599 Base-Backbone interact. energy: -0.043 local terms energy: -119.677737 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 11.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -386.639794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.639794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.531256 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -100.315 Base-Backbone interact. energy: -1.154 local terms energy: -113.510671 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -535.380493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.380493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.144831 (E_RNA) where: Base-Base interactions energy: -376.923 where: short stacking energy: -140.035 Base-Backbone interact. energy: 0.285 local terms energy: -159.506754 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -543.598588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.598588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045155 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.517 local terms energy: -145.699674 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -574.657842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.657842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761317 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.010 local terms energy: -158.866055 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -518.139449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403822 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.140 local terms energy: -151.003701 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -462.068996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.068996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.841783 (E_RNA) where: Base-Base interactions energy: -346.826 where: short stacking energy: -130.410 Base-Backbone interact. energy: -1.187 local terms energy: -120.829472 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -503.079790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.079790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425667 (E_RNA) where: Base-Base interactions energy: -373.298 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.685 local terms energy: -131.442840 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 2.346 (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: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -468.466067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.125739 (E_RNA) where: Base-Base interactions energy: -334.458 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.836 local terms energy: -137.831985 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 4.660 (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: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -427.077465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.201041 (E_RNA) where: Base-Base interactions energy: -313.108 where: short stacking energy: -109.025 Base-Backbone interact. energy: -1.619 local terms energy: -118.474258 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -396.609113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.609113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.061530 (E_RNA) where: Base-Base interactions energy: -294.142 where: short stacking energy: -100.347 Base-Backbone interact. energy: -0.071 local terms energy: -117.848007 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 15.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -395.624121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.624121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.877872 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -100.144 Base-Backbone interact. energy: 2.044 local terms energy: -114.746737 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 5.254 (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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -557.717966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.717966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.874154 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.214 local terms energy: -151.769920 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.221 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: 32 Temperature: 0.950000 Total energy: -530.416445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.416445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.848970 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.024 local terms energy: -153.839640 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.254 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -569.817164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.817164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868935 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.001 local terms energy: -154.322035 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -517.543005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.875614 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.027 local terms energy: -143.836304 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -37.839 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -507.947108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.947108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.981647 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.197 local terms energy: -135.574922 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -462.352542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.352542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.632167 (E_RNA) where: Base-Base interactions energy: -348.549 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.944 local terms energy: -120.139955 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 7.280 (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: 32 Temperature: 1.200000 Total energy: -456.343990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.343990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.240966 (E_RNA) where: Base-Base interactions energy: -333.188 where: short stacking energy: -119.370 Base-Backbone interact. energy: -2.071 local terms energy: -126.982177 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -445.061890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.061890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.931581 (E_RNA) where: Base-Base interactions energy: -329.208 where: short stacking energy: -129.797 Base-Backbone interact. energy: 0.519 local terms energy: -126.242848 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -404.848967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.848967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.441850 (E_RNA) where: Base-Base interactions energy: -298.452 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.902 local terms energy: -118.087448 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 12.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -394.534885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.534885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.521014 (E_RNA) where: Base-Base interactions energy: -295.746 where: short stacking energy: -107.710 Base-Backbone interact. energy: 7.810 local terms energy: -113.584647 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -562.371432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106909 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.476 local terms energy: -157.230544 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -572.587324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840173 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.280 local terms energy: -156.155067 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -519.008806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.008806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.818013 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -144.632 Base-Backbone interact. energy: 1.726 local terms energy: -147.667933 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -38.456 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -519.483523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.483523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.586007 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.397 local terms energy: -143.393644 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -500.932133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.932133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.195950 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -139.963 Base-Backbone interact. energy: 0.454 local terms energy: -136.636050 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -39.607 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -450.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.458229 (E_RNA) where: Base-Base interactions energy: -323.079 where: short stacking energy: -120.481 Base-Backbone interact. energy: -0.755 local terms energy: -133.624834 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -434.046593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.046593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.501579 (E_RNA) where: Base-Base interactions energy: -318.490 where: short stacking energy: -121.591 Base-Backbone interact. energy: -1.326 local terms energy: -122.685939 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -443.032728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.032728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.079029 (E_RNA) where: Base-Base interactions energy: -318.434 where: short stacking energy: -116.469 Base-Backbone interact. energy: -0.422 local terms energy: -134.454221 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -433.009202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.009202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.904392 (E_RNA) where: Base-Base interactions energy: -313.910 where: short stacking energy: -120.227 Base-Backbone interact. energy: 0.523 local terms energy: -129.517417 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 9.895 (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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -384.278287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.278287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.025968 (E_RNA) where: Base-Base interactions energy: -277.045 where: short stacking energy: -98.716 Base-Backbone interact. energy: 4.455 local terms energy: -116.435716 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 4.748 (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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -566.902891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434979 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.134 local terms energy: -156.252039 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.416 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -575.400527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624463 (E_RNA) where: Base-Base interactions energy: -426.741 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.001 local terms energy: -148.882761 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -530.868954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192046 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -142.885 Base-Backbone interact. energy: 0.486 local terms energy: -150.186606 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -510.918823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.918823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.387891 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -132.266 Base-Backbone interact. energy: 0.004 local terms energy: -135.736301 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -502.393749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953309 (E_RNA) where: Base-Base interactions energy: -373.363 where: short stacking energy: -142.958 Base-Backbone interact. energy: 0.989 local terms energy: -132.579166 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -452.723846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.723846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.026197 (E_RNA) where: Base-Base interactions energy: -337.092 where: short stacking energy: -119.125 Base-Backbone interact. energy: -0.802 local terms energy: -122.132479 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -429.334514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.334514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.663020 (E_RNA) where: Base-Base interactions energy: -316.822 where: short stacking energy: -117.430 Base-Backbone interact. energy: -1.624 local terms energy: -126.609254 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -431.745866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.745866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.311649 (E_RNA) where: Base-Base interactions energy: -305.225 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.513 local terms energy: -131.573416 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -390.538271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.538271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.688780 (E_RNA) where: Base-Base interactions energy: -285.360 where: short stacking energy: -100.766 Base-Backbone interact. energy: 0.736 local terms energy: -110.064407 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -413.501562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.501562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.958157 (E_RNA) where: Base-Base interactions energy: -304.290 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.473 local terms energy: -117.194523 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -580.244889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330178 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.283 local terms energy: -160.342315 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -45.975 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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -527.648858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.784178 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.849 local terms energy: -143.829857 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -568.913464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064229 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.001 local terms energy: -153.149129 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -507.933330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536050 (E_RNA) where: Base-Base interactions energy: -374.168 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.014 local terms energy: -134.354497 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -42.168 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -494.865684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.865684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.637943 (E_RNA) where: Base-Base interactions energy: -365.811 where: short stacking energy: -130.434 Base-Backbone interact. energy: 1.686 local terms energy: -136.512268 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -455.713494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.713494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.579725 (E_RNA) where: Base-Base interactions energy: -334.126 where: short stacking energy: -120.074 Base-Backbone interact. energy: -1.853 local terms energy: -129.980167 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -449.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.986226 (E_RNA) where: Base-Base interactions energy: -328.531 where: short stacking energy: -122.650 Base-Backbone interact. energy: -1.159 local terms energy: -129.296588 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 9.308 (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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -425.833703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.833703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.281608 (E_RNA) where: Base-Base interactions energy: -309.500 where: short stacking energy: -115.162 Base-Backbone interact. energy: 1.184 local terms energy: -124.965653 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -413.992205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.992205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.689380 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -118.120 Base-Backbone interact. energy: 0.015 local terms energy: -125.027558 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 17.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -409.112476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.112476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.576395 (E_RNA) where: Base-Base interactions energy: -296.803 where: short stacking energy: -110.092 Base-Backbone interact. energy: -0.513 local terms energy: -116.260380 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -572.704238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930747 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.486 local terms energy: -155.526439 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -531.119366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.119366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.169798 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -144.181 Base-Backbone interact. energy: 1.078 local terms energy: -146.228784 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -570.863063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.863063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089171 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.042 local terms energy: -158.945136 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -511.325964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.325964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.502337 (E_RNA) where: Base-Base interactions energy: -362.314 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.793 local terms energy: -149.395398 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -40.906 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -515.126638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.126638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.977020 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.227 local terms energy: -125.117266 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -455.111800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.370956 (E_RNA) where: Base-Base interactions energy: -333.342 where: short stacking energy: -121.590 Base-Backbone interact. energy: 0.003 local terms energy: -129.700394 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -435.811498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.811498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.360629 (E_RNA) where: Base-Base interactions energy: -309.238 where: short stacking energy: -118.909 Base-Backbone interact. energy: 1.383 local terms energy: -134.505538 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -408.142154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.142154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.534326 (E_RNA) where: Base-Base interactions energy: -296.655 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.869 local terms energy: -115.010872 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -423.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.755140 (E_RNA) where: Base-Base interactions energy: -306.538 where: short stacking energy: -105.230 Base-Backbone interact. energy: 0.167 local terms energy: -122.384649 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -429.800087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.800087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.888958 (E_RNA) where: Base-Base interactions energy: -327.374 where: short stacking energy: -121.039 Base-Backbone interact. energy: 2.214 local terms energy: -112.729156 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -567.719579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.075466 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.263 local terms energy: -156.133901 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -46.321 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -577.146847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760683 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.632822 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -531.574271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.574271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551756 (E_RNA) where: Base-Base interactions energy: -387.909 where: short stacking energy: -136.354 Base-Backbone interact. energy: 1.625 local terms energy: -146.268407 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.977 (S_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: 37 Temperature: 1.050000 Total energy: -523.256382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.256382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.858140 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -138.462 Base-Backbone interact. energy: 1.034 local terms energy: -137.989045 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -499.955477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.955477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.030469 (E_RNA) where: Base-Base interactions energy: -370.735 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.553 local terms energy: -134.742799 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -453.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.906468 (E_RNA) where: Base-Base interactions energy: -340.656 where: short stacking energy: -123.461 Base-Backbone interact. energy: -0.418 local terms energy: -116.832054 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -419.016949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.016949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.412776 (E_RNA) where: Base-Base interactions energy: -301.857 where: short stacking energy: -111.131 Base-Backbone interact. energy: -1.150 local terms energy: -130.866610 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 13.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -436.415645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.415645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.016552 (E_RNA) where: Base-Base interactions energy: -334.728 where: short stacking energy: -128.703 Base-Backbone interact. energy: 3.396 local terms energy: -109.684248 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 4.601 (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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -391.119752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.119752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.533369 (E_RNA) where: Base-Base interactions energy: -280.068 where: short stacking energy: -107.591 Base-Backbone interact. energy: 0.907 local terms energy: -116.372477 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -416.265823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.265823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.144436 (E_RNA) where: Base-Base interactions energy: -316.532 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.556 local terms energy: -112.055668 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 12.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -573.157732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.494456 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.261 local terms energy: -160.219052 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -582.483922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536887 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.001 local terms energy: -152.604730 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -531.095683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.095683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.668639 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -135.550 Base-Backbone interact. energy: 0.302 local terms energy: -149.026102 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.103 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -514.444812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.444812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.726404 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.273 local terms energy: -141.844737 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -35.386 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: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -483.707513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.707513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610690 (E_RNA) where: Base-Base interactions energy: -347.753 where: short stacking energy: -125.194 Base-Backbone interact. energy: -2.280 local terms energy: -136.578400 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -489.971459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.971459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.118234 (E_RNA) where: Base-Base interactions energy: -358.155 where: short stacking energy: -131.807 Base-Backbone interact. energy: -0.172 local terms energy: -137.791840 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 6.147 (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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -427.851930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.851930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.236272 (E_RNA) where: Base-Base interactions energy: -322.022 where: short stacking energy: -110.922 Base-Backbone interact. energy: 3.222 local terms energy: -112.435726 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -436.098291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.098291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.845204 (E_RNA) where: Base-Base interactions energy: -324.129 where: short stacking energy: -120.962 Base-Backbone interact. energy: -3.045 local terms energy: -120.942553 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 11.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -432.427345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.427345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.890996 (E_RNA) where: Base-Base interactions energy: -319.232 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.165 local terms energy: -126.217347 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 12.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -342.292896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.292896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.345848 (E_RNA) where: Base-Base interactions energy: -248.361 where: short stacking energy: -95.137 Base-Backbone interact. energy: 2.556 local terms energy: -105.541126 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -578.366547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836731 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.084 local terms energy: -160.327595 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -585.686016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316798 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.006 local terms energy: -159.600228 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -531.301546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.301546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.508806 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -142.059 Base-Backbone interact. energy: 0.665 local terms energy: -142.199763 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -519.690503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.459920 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.044 local terms energy: -149.244383 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -471.430742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.430742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.097370 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -134.148 Base-Backbone interact. energy: -1.349 local terms energy: -131.493335 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -489.830956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.830956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600872 (E_RNA) where: Base-Base interactions energy: -370.782 where: short stacking energy: -143.128 Base-Backbone interact. energy: -1.043 local terms energy: -124.775571 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -483.305388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.305388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.283694 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.700 local terms energy: -126.445566 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -36.832 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: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -451.390967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.390967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.358502 (E_RNA) where: Base-Base interactions energy: -334.111 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.255 local terms energy: -122.992890 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 5.968 (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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -413.683525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.683525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.117177 (E_RNA) where: Base-Base interactions energy: -327.729 where: short stacking energy: -124.620 Base-Backbone interact. energy: 2.688 local terms energy: -99.075561 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -349.251791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.251791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.742724 (E_RNA) where: Base-Base interactions energy: -251.453 where: short stacking energy: -83.322 Base-Backbone interact. energy: 1.662 local terms energy: -105.951927 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -591.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.254776 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.001 local terms energy: -158.612227 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -560.593682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.016951 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -153.746 Base-Backbone interact. energy: -1.315 local terms energy: -150.809446 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -543.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301304 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -142.019 Base-Backbone interact. energy: 0.458 local terms energy: -159.603610 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -41.893 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -511.277714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.277714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.546628 (E_RNA) where: Base-Base interactions energy: -374.471 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.207 local terms energy: -138.869345 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -508.684024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.684024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039470 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -142.127 Base-Backbone interact. energy: 0.975 local terms energy: -139.783316 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -488.263655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.263655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.315815 (E_RNA) where: Base-Base interactions energy: -352.240 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.536 local terms energy: -141.539688 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -481.759687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.759687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.629097 (E_RNA) where: Base-Base interactions energy: -359.226 where: short stacking energy: -130.775 Base-Backbone interact. energy: 0.085 local terms energy: -123.487987 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -445.182016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.182016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.061762 (E_RNA) where: Base-Base interactions energy: -334.222 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.637 local terms energy: -122.855657 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -373.084904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.084904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.458542 (E_RNA) where: Base-Base interactions energy: -265.180 where: short stacking energy: -93.402 Base-Backbone interact. energy: 0.083 local terms energy: -116.361493 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 8.374 (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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -395.111782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.111782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.303678 (E_RNA) where: Base-Base interactions energy: -283.628 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.932 local terms energy: -119.743787 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -591.948235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.223783 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.008 local terms energy: -159.969525 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -571.177100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.177100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438314 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.015 local terms energy: -145.630568 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -541.862625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121208 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -148.582 Base-Backbone interact. energy: 4.171 local terms energy: -145.658010 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.105 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -510.327835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.580467 (E_RNA) where: Base-Base interactions energy: -378.438 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.369 local terms energy: -134.773322 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -504.355985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.355985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.137986 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -132.599 Base-Backbone interact. energy: 2.665 local terms energy: -127.974339 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -479.209500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.209500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.975611 (E_RNA) where: Base-Base interactions energy: -346.984 where: short stacking energy: -126.694 Base-Backbone interact. energy: -1.597 local terms energy: -133.394184 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -488.563953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.377193 (E_RNA) where: Base-Base interactions energy: -353.851 where: short stacking energy: -132.741 Base-Backbone interact. energy: -0.512 local terms energy: -139.013692 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 4.813 (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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -436.454130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.454130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.488560 (E_RNA) where: Base-Base interactions energy: -324.655 where: short stacking energy: -122.640 Base-Backbone interact. energy: -1.261 local terms energy: -117.572104 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -391.997674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.997674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.972257 (E_RNA) where: Base-Base interactions energy: -284.206 where: short stacking energy: -95.578 Base-Backbone interact. energy: 0.082 local terms energy: -118.848398 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -380.559566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.559566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.114012 (E_RNA) where: Base-Base interactions energy: -287.642 where: short stacking energy: -98.024 Base-Backbone interact. energy: -0.779 local terms energy: -105.684625 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -580.844639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175811 (E_RNA) where: Base-Base interactions energy: -425.344 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.006 local terms energy: -155.826313 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -580.810854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172821 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.002 local terms energy: -159.935988 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.088 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -548.133078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.133078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357889 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.162 local terms energy: -156.702328 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -40.863 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -511.965571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.965571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008649 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -133.496 Base-Backbone interact. energy: 0.082 local terms energy: -141.636943 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -482.658724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.658724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.712910 (E_RNA) where: Base-Base interactions energy: -344.803 where: short stacking energy: -129.137 Base-Backbone interact. energy: -1.491 local terms energy: -140.418580 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -503.248620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.248620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.338887 (E_RNA) where: Base-Base interactions energy: -368.188 where: short stacking energy: -136.564 Base-Backbone interact. energy: 0.336 local terms energy: -136.486676 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -35.957 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: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -450.261511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.261511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.255022 (E_RNA) where: Base-Base interactions energy: -339.402 where: short stacking energy: -126.469 Base-Backbone interact. energy: -0.654 local terms energy: -116.081630 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -471.350515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.350515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.161394 (E_RNA) where: Base-Base interactions energy: -347.163 where: short stacking energy: -126.582 Base-Backbone interact. energy: 2.977 local terms energy: -129.975678 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -398.815774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.815774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.484461 (E_RNA) where: Base-Base interactions energy: -294.806 where: short stacking energy: -97.136 Base-Backbone interact. energy: 1.073 local terms energy: -108.750953 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 3.669 (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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -386.003791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.003791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.350326 (E_RNA) where: Base-Base interactions energy: -281.461 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.397 local terms energy: -108.491553 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -581.146797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320143 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.028 local terms energy: -163.067946 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.725 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: 43 Temperature: 0.950000 Total energy: -580.590830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929083 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.014 local terms energy: -161.919469 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -542.787489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.787489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.339421 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -146.515 Base-Backbone interact. energy: -0.057 local terms energy: -149.266851 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -523.071639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.071639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323363 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.143 local terms energy: -144.923029 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 2.252 (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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -485.285882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.285882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.059461 (E_RNA) where: Base-Base interactions energy: -363.747 where: short stacking energy: -133.539 Base-Backbone interact. energy: 5.831 local terms energy: -135.143484 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -460.582127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.582127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.115371 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -132.014 Base-Backbone interact. energy: -1.792 local terms energy: -130.534817 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -506.372980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.804526 (E_RNA) where: Base-Base interactions energy: -365.663 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.625 local terms energy: -141.516444 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -470.341695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.781172 (E_RNA) where: Base-Base interactions energy: -341.742 where: short stacking energy: -129.868 Base-Backbone interact. energy: 1.982 local terms energy: -132.021937 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -389.033624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.033624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.922737 (E_RNA) where: Base-Base interactions energy: -301.362 where: short stacking energy: -98.305 Base-Backbone interact. energy: 0.554 local terms energy: -90.114376 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -388.510305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.510305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.206574 (E_RNA) where: Base-Base interactions energy: -269.898 where: short stacking energy: -99.696 Base-Backbone interact. energy: -0.394 local terms energy: -125.290361 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -589.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611295 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.299 local terms energy: -159.600134 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -52.735 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -583.244330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395109 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.001 local terms energy: -152.759655 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.740 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: 44 Temperature: 1.000000 Total energy: -544.069539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.765197 (E_RNA) where: Base-Base interactions energy: -396.749 where: short stacking energy: -146.385 Base-Backbone interact. energy: 1.073 local terms energy: -149.089225 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -42.760 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -515.775245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.775245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.893675 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -142.700 Base-Backbone interact. energy: 0.116 local terms energy: -136.788190 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -499.709124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.709124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.758723 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -133.580 Base-Backbone interact. energy: -1.085 local terms energy: -136.536413 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -36.412 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -481.504085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.504085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.162116 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -128.660 Base-Backbone interact. energy: -2.507 local terms energy: -134.486846 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 7.658 (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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -499.557175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.557175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.664750 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.568 local terms energy: -139.399736 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -463.022255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.022255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.651751 (E_RNA) where: Base-Base interactions energy: -346.736 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.017 local terms energy: -120.899028 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -403.576980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.576980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.883292 (E_RNA) where: Base-Base interactions energy: -303.663 where: short stacking energy: -114.574 Base-Backbone interact. energy: -1.262 local terms energy: -104.958336 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -393.702318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.702318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.822789 (E_RNA) where: Base-Base interactions energy: -298.675 where: short stacking energy: -108.109 Base-Backbone interact. energy: 5.907 local terms energy: -103.054967 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -590.084445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255312 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.405 local terms energy: -163.687748 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -586.532364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578141 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.003 local terms energy: -154.679993 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -539.060831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.060831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.471485 (E_RNA) where: Base-Base interactions energy: -388.005 where: short stacking energy: -145.368 Base-Backbone interact. energy: 0.433 local terms energy: -151.900314 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -497.132434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.132434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.554553 (E_RNA) where: Base-Base interactions energy: -360.751 where: short stacking energy: -139.343 Base-Backbone interact. energy: -1.321 local terms energy: -144.482348 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 9.422 (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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -510.497893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.497893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.082899 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -134.227 Base-Backbone interact. energy: -1.273 local terms energy: -137.238791 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -512.701463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.701463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404878 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -130.852 Base-Backbone interact. energy: 7.044 local terms energy: -143.478769 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -467.326808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.326808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.832624 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -126.301 Base-Backbone interact. energy: -1.569 local terms energy: -122.142050 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 6.506 (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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -465.659794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.659794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.875921 (E_RNA) where: Base-Base interactions energy: -337.239 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.395 local terms energy: -131.242321 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -35.320 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -386.276432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.276432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.323928 (E_RNA) where: Base-Base interactions energy: -284.809 where: short stacking energy: -112.380 Base-Backbone interact. energy: 0.241 local terms energy: -113.755725 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 12.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -387.533593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.533593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.276016 (E_RNA) where: Base-Base interactions energy: -300.976 where: short stacking energy: -99.481 Base-Backbone interact. energy: 4.267 local terms energy: -101.566310 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 10.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -594.875537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.186093 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.006 local terms energy: -162.448326 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.474 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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -595.877516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.877516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.185738 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -161.381 Base-Backbone interact. energy: 0.207 local terms energy: -170.766938 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -542.384921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.520738 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.127 local terms energy: -138.076890 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -506.989330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.989330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976739 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -136.249 Base-Backbone interact. energy: -1.055 local terms energy: -137.630952 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 6.987 (S_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: 46 Temperature: 1.100000 Total energy: -507.927563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.927563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.598415 (E_RNA) where: Base-Base interactions energy: -365.449 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.635 local terms energy: -143.514656 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -504.020786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.020786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772352 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -134.225 Base-Backbone interact. energy: -0.162 local terms energy: -134.994654 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -478.418970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.418970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.120983 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -127.185 Base-Backbone interact. energy: 0.485 local terms energy: -126.053759 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -467.528826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.528826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.285810 (E_RNA) where: Base-Base interactions energy: -345.223 where: short stacking energy: -132.326 Base-Backbone interact. energy: -1.391 local terms energy: -129.672456 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -403.726547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.726547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.032174 (E_RNA) where: Base-Base interactions energy: -312.880 where: short stacking energy: -106.075 Base-Backbone interact. energy: 1.405 local terms energy: -95.557053 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -2.738 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -400.886588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.886588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.692449 (E_RNA) where: Base-Base interactions energy: -303.561 where: short stacking energy: -113.428 Base-Backbone interact. energy: -0.593 local terms energy: -109.538368 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -593.572207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003521 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.006 local terms energy: -169.224722 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -595.653354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.653354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.147379 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.004 local terms energy: -163.552995 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -51.928 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -531.893860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.893860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135832 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.040 local terms energy: -133.272084 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -41.170 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -512.315899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.791618 (E_RNA) where: Base-Base interactions energy: -372.513 where: short stacking energy: -135.218 Base-Backbone interact. energy: 1.141 local terms energy: -141.418941 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -38.362 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -489.586482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.586482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.948764 (E_RNA) where: Base-Base interactions energy: -367.371 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.875 local terms energy: -128.703029 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -487.563301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.563301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.300892 (E_RNA) where: Base-Base interactions energy: -362.392 where: short stacking energy: -138.878 Base-Backbone interact. energy: -1.038 local terms energy: -126.870255 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -34.729 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -485.681235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.813575 (E_RNA) where: Base-Base interactions energy: -353.887 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.079 local terms energy: -134.847296 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -467.601450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.601450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.561251 (E_RNA) where: Base-Base interactions energy: -341.211 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.150 local terms energy: -134.200296 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -403.133663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.133663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.034265 (E_RNA) where: Base-Base interactions energy: -298.128 where: short stacking energy: -108.612 Base-Backbone interact. energy: 1.913 local terms energy: -112.819125 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -388.471347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.471347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.701672 (E_RNA) where: Base-Base interactions energy: -299.177 where: short stacking energy: -111.807 Base-Backbone interact. energy: 1.703 local terms energy: -104.547089 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 13.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -595.207316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336043 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.002 local terms energy: -157.966239 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -590.049520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.049520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055029 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.006 local terms energy: -151.702592 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -515.777858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.777858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126114 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -135.479 Base-Backbone interact. energy: 2.325 local terms energy: -139.481327 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -537.150096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.150096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500304 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -145.374 Base-Backbone interact. energy: 0.196 local terms energy: -148.684501 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -524.055739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.055739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379983 (E_RNA) where: Base-Base interactions energy: -384.167 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.654 local terms energy: -140.559477 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -38.901 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -495.175647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.175647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.083521 (E_RNA) where: Base-Base interactions energy: -352.162 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.866 local terms energy: -145.054767 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -476.914171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.914171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.390925 (E_RNA) where: Base-Base interactions energy: -348.350 where: short stacking energy: -127.055 Base-Backbone interact. energy: -2.773 local terms energy: -128.268210 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -38.770 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: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -471.461668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.461668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.520367 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.327 local terms energy: -120.392777 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.465 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -421.449480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.449480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.316191 (E_RNA) where: Base-Base interactions energy: -306.969 where: short stacking energy: -116.919 Base-Backbone interact. energy: -1.210 local terms energy: -122.137159 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -397.908745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.908745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.527652 (E_RNA) where: Base-Base interactions energy: -303.104 where: short stacking energy: -110.914 Base-Backbone interact. energy: 1.007 local terms energy: -100.430820 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.665595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.931083 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.289 local terms energy: -162.550363 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.266 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -587.035082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.035082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216056 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.615482 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.492 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: 49 Temperature: 1.000000 Total energy: -523.673534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.673534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.202419 (E_RNA) where: Base-Base interactions energy: -387.077 where: short stacking energy: -137.825 Base-Backbone interact. energy: 0.941 local terms energy: -138.067211 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.276 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -533.633381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.633381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.851967 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -144.946 Base-Backbone interact. energy: 0.226 local terms energy: -130.480106 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -36.753 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -511.641813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.641813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.490849 (E_RNA) where: Base-Base interactions energy: -371.766 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.113 local terms energy: -142.612086 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -496.170634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.170634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543860 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -129.575 Base-Backbone interact. energy: -1.116 local terms energy: -138.109713 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -482.657651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.657651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101825 (E_RNA) where: Base-Base interactions energy: -344.022 where: short stacking energy: -124.642 Base-Backbone interact. energy: -1.165 local terms energy: -142.914602 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -464.550899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.550899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.680710 (E_RNA) where: Base-Base interactions energy: -346.408 where: short stacking energy: -135.920 Base-Backbone interact. energy: 2.857 local terms energy: -124.129443 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -483.317988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.317988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113372 (E_RNA) where: Base-Base interactions energy: -356.063 where: short stacking energy: -128.370 Base-Backbone interact. energy: -0.076 local terms energy: -127.974342 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -390.172921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.172921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547984 (E_RNA) where: Base-Base interactions energy: -292.655 where: short stacking energy: -95.809 Base-Backbone interact. energy: 1.259 local terms energy: -104.152334 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -596.098700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.098700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.723660 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.012 local terms energy: -167.921451 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.092 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -577.561587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787851 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.001 local terms energy: -160.911132 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -536.089882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.089882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776557 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -148.471 Base-Backbone interact. energy: 5.460 local terms energy: -149.825841 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -534.469146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.469146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.712292 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.026 local terms energy: -143.327736 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 1.243 (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: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -508.966997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.966997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.882188 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -138.963 Base-Backbone interact. energy: 1.447 local terms energy: -137.568439 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -507.013932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.013932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.298043 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -137.873 Base-Backbone interact. energy: 0.578 local terms energy: -140.484535 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 5.284 (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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -476.571888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.571888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.307342 (E_RNA) where: Base-Base interactions energy: -359.081 where: short stacking energy: -128.295 Base-Backbone interact. energy: 2.502 local terms energy: -120.728683 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -478.673905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.673905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.961035 (E_RNA) where: Base-Base interactions energy: -361.434 where: short stacking energy: -134.720 Base-Backbone interact. energy: -1.831 local terms energy: -125.004294 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -514.100066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.100066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502411 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.282 local terms energy: -130.230361 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -401.132706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.132706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.440761 (E_RNA) where: Base-Base interactions energy: -299.616 where: short stacking energy: -112.894 Base-Backbone interact. energy: 3.378 local terms energy: -109.202556 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -596.375775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669148 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -167.898846 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -594.399724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.487740 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.000 local terms energy: -161.073127 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -535.821546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133682 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -141.877 Base-Backbone interact. energy: 0.459 local terms energy: -150.160167 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -39.492 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -539.864398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.563078 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.017 local terms energy: -148.674443 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -498.075689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.075689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769794 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -138.592 Base-Backbone interact. energy: -1.437 local terms energy: -133.195906 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -506.852904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.852904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.493909 (E_RNA) where: Base-Base interactions energy: -369.637 where: short stacking energy: -132.272 Base-Backbone interact. energy: 1.867 local terms energy: -140.724484 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -468.618724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.618724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344805 (E_RNA) where: Base-Base interactions energy: -331.044 where: short stacking energy: -111.907 Base-Backbone interact. energy: 0.253 local terms energy: -138.553939 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -36.455 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -527.307432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.307432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.759806 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.005 local terms energy: -140.663771 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -447.181889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.181889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.443800 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -125.263 Base-Backbone interact. energy: -1.329 local terms energy: -124.498516 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -384.014718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.014718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.876068 (E_RNA) where: Base-Base interactions energy: -284.839 where: short stacking energy: -97.994 Base-Backbone interact. energy: 12.118 local terms energy: -115.155551 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -595.819713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.819713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.968353 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.007 local terms energy: -164.321726 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.958 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -591.619885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645423 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.001 local terms energy: -158.058542 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -536.728272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.728272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093490 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.042 local terms energy: -144.055818 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -524.983442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.983442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.462856 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.627 local terms energy: -129.037530 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -531.052611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.052611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.211418 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.157 local terms energy: -146.646652 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -488.119000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.119000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392573 (E_RNA) where: Base-Base interactions energy: -364.582 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.674 local terms energy: -125.137194 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -532.128509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.128509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401984 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.244 local terms energy: -138.470120 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -43.984 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -463.396260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.396260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.275282 (E_RNA) where: Base-Base interactions energy: -338.332 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.059 local terms energy: -125.884548 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -397.662843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.662843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.942211 (E_RNA) where: Base-Base interactions energy: -288.129 where: short stacking energy: -102.889 Base-Backbone interact. energy: 6.277 local terms energy: -123.090316 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 7.279 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -439.135110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.135110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.274662 (E_RNA) where: Base-Base interactions energy: -328.497 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.433 local terms energy: -121.344434 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 11.140 (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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -603.720236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.720236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.991405 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.000 local terms energy: -166.481286 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -52.346 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: 53 Temperature: 0.950000 Total energy: -593.358823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245938 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.043 local terms energy: -159.206152 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -545.593420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.593420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.138859 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -149.109 Base-Backbone interact. energy: 0.157 local terms energy: -144.344193 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -538.942339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.055652 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.380 local terms energy: -154.859367 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -509.885532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.885532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.376128 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.128 local terms energy: -144.279250 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -37.345 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -557.922053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182887 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -153.992 Base-Backbone interact. energy: 0.376 local terms energy: -149.988208 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -494.151388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.151388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.237077 (E_RNA) where: Base-Base interactions energy: -363.263 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.548 local terms energy: -134.426430 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -467.045165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.045165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.489530 (E_RNA) where: Base-Base interactions energy: -338.725 where: short stacking energy: -120.800 Base-Backbone interact. energy: -1.457 local terms energy: -129.307622 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -374.461498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.461498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.300636 (E_RNA) where: Base-Base interactions energy: -287.978 where: short stacking energy: -105.346 Base-Backbone interact. energy: 0.516 local terms energy: -91.838969 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -436.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.606741 (E_RNA) where: Base-Base interactions energy: -338.648 where: short stacking energy: -126.372 Base-Backbone interact. energy: -1.637 local terms energy: -99.321703 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -34.495 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: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -602.271730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558765 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.001 local terms energy: -168.632081 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -588.274851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825179 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.402460 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.426 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: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -538.758713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.758713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.029249 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.008 local terms energy: -149.135617 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -40.638 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -541.177385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.177385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.465210 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -143.576 Base-Backbone interact. energy: -0.201 local terms energy: -145.795094 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -43.542 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: 54 Temperature: 1.100000 Total energy: -555.334143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.334143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.786267 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.015 local terms energy: -146.575854 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -520.218108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.218108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.902309 (E_RNA) where: Base-Base interactions energy: -382.919 where: short stacking energy: -149.742 Base-Backbone interact. energy: 0.727 local terms energy: -138.710561 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -504.926208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.656722 (E_RNA) where: Base-Base interactions energy: -363.916 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.596 local terms energy: -144.144440 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -43.381 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -459.983972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.983972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.920092 (E_RNA) where: Base-Base interactions energy: -346.115 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.100 local terms energy: -118.704914 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -448.899356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.899356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.949245 (E_RNA) where: Base-Base interactions energy: -317.006 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.682 local terms energy: -140.374611 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -389.160802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.160802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.130249 (E_RNA) where: Base-Base interactions energy: -278.222 where: short stacking energy: -96.158 Base-Backbone interact. energy: 2.061 local terms energy: -119.969663 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -599.859112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.859112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109078 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.002 local terms energy: -163.272765 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -589.733011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.733011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047132 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.125 local terms energy: -166.200272 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -534.136958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.900903 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -144.047 Base-Backbone interact. energy: 1.703 local terms energy: -140.049568 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -43.760 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: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -565.090413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.090413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330752 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.144 local terms energy: -145.161051 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -530.842253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.293095 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.983 local terms energy: -142.493313 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -513.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.560362 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.587 local terms energy: -142.581638 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -511.080409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.080409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.909860 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.404 local terms energy: -139.147523 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -40.377 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -444.597173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.597173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.012285 (E_RNA) where: Base-Base interactions energy: -314.098 where: short stacking energy: -117.256 Base-Backbone interact. energy: 0.172 local terms energy: -136.087097 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -457.176554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.176554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.586983 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -129.744 Base-Backbone interact. energy: 6.292 local terms energy: -114.367888 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -381.688210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.688210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.590000 (E_RNA) where: Base-Base interactions energy: -266.608 where: short stacking energy: -100.685 Base-Backbone interact. energy: 0.797 local terms energy: -122.778776 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -595.625521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063084 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.004 local terms energy: -167.260978 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -588.668738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.834574 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.002 local terms energy: -163.013559 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.379 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -576.157842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.231193 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.014 local terms energy: -151.966672 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -516.097518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.097518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.950006 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.061 local terms energy: -137.539499 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -525.155360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.155360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.709486 (E_RNA) where: Base-Base interactions energy: -391.322 where: short stacking energy: -139.267 Base-Backbone interact. energy: -2.136 local terms energy: -132.251128 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -503.628161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.194830 (E_RNA) where: Base-Base interactions energy: -364.408 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.417 local terms energy: -140.370006 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -505.495424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.495424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975749 (E_RNA) where: Base-Base interactions energy: -378.210 where: short stacking energy: -141.507 Base-Backbone interact. energy: 0.017 local terms energy: -128.782754 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -445.083803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.083803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.988968 (E_RNA) where: Base-Base interactions energy: -331.425 where: short stacking energy: -119.709 Base-Backbone interact. energy: -1.271 local terms energy: -115.385908 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -452.834627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.834627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.318343 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -119.199 Base-Backbone interact. energy: -1.516 local terms energy: -131.737946 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -352.051484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.051484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.580331 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -92.943 Base-Backbone interact. energy: 0.356 local terms energy: -106.614435 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -597.072699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.260240 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.211 local terms energy: -166.427190 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -578.979752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143295 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.001 local terms energy: -153.235243 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -588.585875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.585875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.023670 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.247 local terms energy: -162.347958 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -544.356593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.108975 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -152.115 Base-Backbone interact. energy: -1.494 local terms energy: -139.892766 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -513.545003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.545003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806962 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.133 local terms energy: -138.725883 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -522.282188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.852233 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -137.069 Base-Backbone interact. energy: 0.162 local terms energy: -135.997465 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -503.701276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.701276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.576291 (E_RNA) where: Base-Base interactions energy: -371.530 where: short stacking energy: -137.644 Base-Backbone interact. energy: 2.142 local terms energy: -135.188917 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -40.886 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -439.891517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.891517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.128251 (E_RNA) where: Base-Base interactions energy: -323.559 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.012 local terms energy: -119.951182 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -468.394408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.394408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.748831 (E_RNA) where: Base-Base interactions energy: -340.955 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.823 local terms energy: -129.971435 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 3.354 (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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -335.396049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.396049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.303121 (E_RNA) where: Base-Base interactions energy: -230.148 where: short stacking energy: -86.432 Base-Backbone interact. energy: 0.823 local terms energy: -109.977273 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -596.482623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976851 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.041 local terms energy: -163.122402 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -584.468472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508397 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.001 local terms energy: -156.180666 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -587.032246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179435 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.002 local terms energy: -160.463042 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -549.254203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.254203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902357 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -149.042 Base-Backbone interact. energy: -1.769 local terms energy: -146.859952 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -515.950033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.950033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.638825 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -135.963 Base-Backbone interact. energy: 0.260 local terms energy: -135.055179 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -519.259735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.259735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.824545 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.026 local terms energy: -133.746685 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -503.632921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.632921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.448131 (E_RNA) where: Base-Base interactions energy: -372.667 where: short stacking energy: -137.069 Base-Backbone interact. energy: 0.098 local terms energy: -131.879255 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -44.269 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -450.482053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.482053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.600088 (E_RNA) where: Base-Base interactions energy: -333.520 where: short stacking energy: -123.847 Base-Backbone interact. energy: 1.865 local terms energy: -125.143117 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 6.118 (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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -458.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.451870 (E_RNA) where: Base-Base interactions energy: -330.858 where: short stacking energy: -122.055 Base-Backbone interact. energy: 0.410 local terms energy: -134.003897 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -398.911310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.911310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.502850 (E_RNA) where: Base-Base interactions energy: -293.744 where: short stacking energy: -107.764 Base-Backbone interact. energy: 2.622 local terms energy: -112.380590 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 4.592 (S_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: 59 Temperature: 0.900000 Total energy: -598.426408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508341 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.042 local terms energy: -159.449039 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -593.687584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032402 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.057 local terms energy: -163.427124 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -585.961665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123428 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.001 local terms energy: -159.986070 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -533.400985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.158861 (E_RNA) where: Base-Base interactions energy: -399.331 where: short stacking energy: -147.126 Base-Backbone interact. energy: 3.219 local terms energy: -138.046129 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -540.209142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.209142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.648701 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -149.162 Base-Backbone interact. energy: 0.417 local terms energy: -143.959110 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -518.536159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.536159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.759856 (E_RNA) where: Base-Base interactions energy: -383.242 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.366 local terms energy: -139.151816 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -503.430187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.430187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.333844 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.016 local terms energy: -132.407366 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -468.158260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.158260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.257115 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -129.729 Base-Backbone interact. energy: -0.367 local terms energy: -122.108497 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -448.782827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.375249 (E_RNA) where: Base-Base interactions energy: -325.228 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.835 local terms energy: -127.322224 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -389.835504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.835504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.220136 (E_RNA) where: Base-Base interactions energy: -287.607 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.541 local terms energy: -108.072407 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -595.189337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.189337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357664 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.002 local terms energy: -164.268335 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -588.211369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.211369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575167 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.015 local terms energy: -168.076799 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -582.933366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297321 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.557047 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -545.998246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414331 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.345 local terms energy: -148.011922 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -43.367 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -536.191378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.191378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482926 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.289 local terms energy: -142.509102 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -41.529 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: 60 Temperature: 1.150000 Total energy: -526.907104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.125438 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -130.051 Base-Backbone interact. energy: -2.752 local terms energy: -150.108179 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -42.681 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -512.377283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.377283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803801 (E_RNA) where: Base-Base interactions energy: -390.467 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.038 local terms energy: -122.299775 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -473.425692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.425692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.900435 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -134.907 Base-Backbone interact. energy: 0.244 local terms energy: -121.913148 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -402.462737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.462737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.883926 (E_RNA) where: Base-Base interactions energy: -308.717 where: short stacking energy: -112.798 Base-Backbone interact. energy: 0.838 local terms energy: -101.004868 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -444.179188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.763350 (E_RNA) where: Base-Base interactions energy: -335.835 where: short stacking energy: -117.709 Base-Backbone interact. energy: 2.113 local terms energy: -112.079747 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -593.430299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733446 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -167.795072 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -584.288193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549211 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.013 local terms energy: -160.851254 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.261 (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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -576.111720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288046 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.008 local terms energy: -159.672935 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -543.023056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.069032 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.982 local terms energy: -140.879332 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -44.135 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: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -518.523324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.523324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.129159 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -140.257 Base-Backbone interact. energy: 1.456 local terms energy: -137.471430 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -516.645000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.645000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.273431 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -143.468 Base-Backbone interact. energy: 0.172 local terms energy: -138.409468 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -490.092954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.092954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579766 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -130.169 Base-Backbone interact. energy: -2.140 local terms energy: -121.841125 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -34.019 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -466.959772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.959772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.265978 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.722 local terms energy: -123.069452 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -438.189305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.189305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.999468 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -123.852 Base-Backbone interact. energy: 0.033 local terms energy: -121.020883 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -440.770403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.770403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.921838 (E_RNA) where: Base-Base interactions energy: -322.035 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.111 local terms energy: -120.931562 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -595.696157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.696157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109354 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.123 local terms energy: -168.778671 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -51.093 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -595.222214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345039 (E_RNA) where: Base-Base interactions energy: -433.626 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.043 local terms energy: -163.637277 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -587.800182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.025701 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.011463 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -532.230739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.230739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253044 (E_RNA) where: Base-Base interactions energy: -394.327 where: short stacking energy: -147.512 Base-Backbone interact. energy: 0.650 local terms energy: -138.576056 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -519.687075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.687075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.787466 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -144.206 Base-Backbone interact. energy: 0.971 local terms energy: -131.980381 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -521.653231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.653231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.018422 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.208 local terms energy: -144.937213 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -467.743161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.743161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.198577 (E_RNA) where: Base-Base interactions energy: -349.899 where: short stacking energy: -129.568 Base-Backbone interact. energy: -0.669 local terms energy: -122.959675 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -492.638646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.638646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236603 (E_RNA) where: Base-Base interactions energy: -356.505 where: short stacking energy: -130.813 Base-Backbone interact. energy: 0.809 local terms energy: -138.540312 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -469.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.979192 (E_RNA) where: Base-Base interactions energy: -353.132 where: short stacking energy: -129.636 Base-Backbone interact. energy: 0.874 local terms energy: -117.720685 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -422.481459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.481459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.060287 (E_RNA) where: Base-Base interactions energy: -316.110 where: short stacking energy: -109.909 Base-Backbone interact. energy: -1.062 local terms energy: -112.888264 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 7.579 (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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -593.879307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011448 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.239 local terms energy: -160.912663 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.552 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -587.700351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803241 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.001 local terms energy: -155.994253 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -586.674638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.785832 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.000 local terms energy: -162.538407 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -529.782956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.087917 (E_RNA) where: Base-Base interactions energy: -393.905 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.064 local terms energy: -136.118671 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -41.719 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -549.159877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.159877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.483242 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.396 local terms energy: -146.183507 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -516.317658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.317658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.944196 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -137.424 Base-Backbone interact. energy: 0.376 local terms energy: -133.260715 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -483.983729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.983729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.368688 (E_RNA) where: Base-Base interactions energy: -353.850 where: short stacking energy: -133.487 Base-Backbone interact. energy: 0.354 local terms energy: -135.873493 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 5.385 (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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -474.282673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.282673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383112 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -128.741 Base-Backbone interact. energy: 0.012 local terms energy: -122.404692 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -33.841 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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -475.025402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.025402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218527 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.246 local terms energy: -135.068292 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -405.530261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.530261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.144384 (E_RNA) where: Base-Base interactions energy: -288.892 where: short stacking energy: -97.985 Base-Backbone interact. energy: 0.397 local terms energy: -122.648622 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -600.289183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.425630 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.041 local terms energy: -161.340953 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -596.719933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.719933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813763 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.002 local terms energy: -160.839592 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -581.063403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482690 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.001 local terms energy: -160.155459 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -537.310555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.757677 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -142.391 Base-Backbone interact. energy: 1.125 local terms energy: -143.244771 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.249 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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -535.205731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.642283 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.562 local terms energy: -132.663382 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -43.165 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -510.471461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.471461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.062628 (E_RNA) where: Base-Base interactions energy: -377.007 where: short stacking energy: -137.560 Base-Backbone interact. energy: 0.609 local terms energy: -134.664872 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -38.577 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -496.929889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.929889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.787749 (E_RNA) where: Base-Base interactions energy: -363.535 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.319 local terms energy: -135.934250 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 2.858 (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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -470.344034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.344034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.718609 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.833 local terms energy: -133.507350 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -482.672014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.672014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.058813 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -127.315 Base-Backbone interact. energy: 0.359 local terms energy: -131.712447 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -406.574919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.416697 (E_RNA) where: Base-Base interactions energy: -306.970 where: short stacking energy: -108.376 Base-Backbone interact. energy: 0.498 local terms energy: -103.944955 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 3.842 (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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -599.006241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.280194 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.004 local terms energy: -171.347217 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -590.945123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109870 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -165.682177 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -579.099011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338794 (E_RNA) where: Base-Base interactions energy: -425.339 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.009 local terms energy: -155.995959 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -541.505506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818127 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.314 local terms energy: -138.893703 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -43.515 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -523.343279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.343279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.757732 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.025 local terms energy: -135.226508 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -506.296820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.296820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282318 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -131.901 Base-Backbone interact. energy: 0.172 local terms energy: -137.593918 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -498.560385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.560385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.027153 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.028 local terms energy: -124.312699 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -486.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.887417 (E_RNA) where: Base-Base interactions energy: -350.391 where: short stacking energy: -131.436 Base-Backbone interact. energy: -0.131 local terms energy: -139.365899 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -461.450666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.450666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.076901 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -124.717 Base-Backbone interact. energy: -1.250 local terms energy: -126.620678 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 7.626 (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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -420.502144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.502144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.968479 (E_RNA) where: Base-Base interactions energy: -321.251 where: short stacking energy: -122.865 Base-Backbone interact. energy: 4.013 local terms energy: -111.729815 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 8.466 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -594.749795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001613 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.042 local terms energy: -159.722865 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.357 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -591.609104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795832 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.001 local terms energy: -156.747313 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -552.083496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.083496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353784 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.292 local terms energy: -152.666125 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -46.263 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -566.279312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358247 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.002 local terms energy: -148.609154 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -525.602311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859894 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.166 local terms energy: -139.493418 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -512.625997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.625997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.384372 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -139.493 Base-Backbone interact. energy: 0.180 local terms energy: -152.716451 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 5.758 (S_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: 66 Temperature: 1.200000 Total energy: -496.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144718 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.613 local terms energy: -126.462828 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -39.060 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -495.173707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.173707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.745629 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -131.377 Base-Backbone interact. energy: -0.419 local terms energy: -135.953495 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -418.763314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.763314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.041995 (E_RNA) where: Base-Base interactions energy: -308.531 where: short stacking energy: -107.096 Base-Backbone interact. energy: 0.556 local terms energy: -115.066178 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -452.929850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.929850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149741 (E_RNA) where: Base-Base interactions energy: -326.522 where: short stacking energy: -114.940 Base-Backbone interact. energy: 2.005 local terms energy: -131.632274 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -600.533780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015720 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.000 local terms energy: -173.366415 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -592.570922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742942 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.000 local terms energy: -158.525090 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -46.707 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -551.251465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475732 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.354 local terms energy: -147.711097 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -44.782 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: 67 Temperature: 1.050000 Total energy: -566.139634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.372038 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.001 local terms energy: -145.215577 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -511.131897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.131897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.747224 (E_RNA) where: Base-Base interactions energy: -369.939 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.221 local terms energy: -141.587414 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -519.291359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.291359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.236148 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -146.819 Base-Backbone interact. energy: 0.942 local terms energy: -132.408288 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -501.908447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.908447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.606366 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.213 local terms energy: -131.997134 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -39.063 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: 67 Temperature: 1.250000 Total energy: -453.240802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.240802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.293640 (E_RNA) where: Base-Base interactions energy: -332.732 where: short stacking energy: -115.736 Base-Backbone interact. energy: 2.730 local terms energy: -127.292043 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 4.053 (S_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: 67 Temperature: 1.300000 Total energy: -494.097371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.097371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.721437 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -136.181 Base-Backbone interact. energy: 0.694 local terms energy: -128.890310 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -38.037 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -452.387704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.387704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.347649 (E_RNA) where: Base-Base interactions energy: -346.716 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.423 local terms energy: -116.304167 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -595.283902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.283902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515801 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.001 local terms energy: -156.682420 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -593.019380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534814 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.002 local terms energy: -166.309167 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.606 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -572.779307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.779307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148892 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.001 local terms energy: -152.611759 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -542.358444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.358444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.549958 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -150.510 Base-Backbone interact. energy: -1.074 local terms energy: -135.877869 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -44.571 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -548.301572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.301572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.768230 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.761 local terms energy: -148.063837 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -517.442086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783616 (E_RNA) where: Base-Base interactions energy: -379.626 where: short stacking energy: -132.831 Base-Backbone interact. energy: 0.718 local terms energy: -138.875714 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -40.103 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -512.537997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.537997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.976201 (E_RNA) where: Base-Base interactions energy: -368.970 where: short stacking energy: -131.924 Base-Backbone interact. energy: 3.071 local terms energy: -147.077144 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -445.915627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.915627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.136346 (E_RNA) where: Base-Base interactions energy: -325.947 where: short stacking energy: -122.243 Base-Backbone interact. energy: 0.851 local terms energy: -124.040336 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -484.695782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.905595 (E_RNA) where: Base-Base interactions energy: -364.995 where: short stacking energy: -129.200 Base-Backbone interact. energy: 4.659 local terms energy: -125.569204 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -468.997950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.997950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.499173 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -131.088 Base-Backbone interact. energy: -0.742 local terms energy: -134.601318 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -598.422388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547689 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.073 local terms energy: -168.367370 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -588.031141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.031141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124955 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.000 local terms energy: -155.216246 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -582.679651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129485 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.002 local terms energy: -155.199673 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -533.116765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.116765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.936182 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -142.600 Base-Backbone interact. energy: 4.104 local terms energy: -149.277789 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -40.708 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -548.983519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.983519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.830551 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.146 local terms energy: -138.811926 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -511.154860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928785 (E_RNA) where: Base-Base interactions energy: -376.388 where: short stacking energy: -145.723 Base-Backbone interact. energy: 1.892 local terms energy: -141.432663 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -507.099435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.099435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.690505 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.025 local terms energy: -138.237150 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -506.348488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.966983 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -133.562 Base-Backbone interact. energy: -1.140 local terms energy: -142.320635 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -37.596 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -460.861923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.861923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.908024 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.028 local terms energy: -118.014234 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 3.046 (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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -466.858547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.858547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.518446 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -121.969 Base-Backbone interact. energy: -1.184 local terms energy: -129.564085 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -594.295128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601809 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.005 local terms energy: -167.597347 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -580.893304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203163 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.001 local terms energy: -154.824366 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -572.805541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.001851 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.281 local terms energy: -159.275688 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -530.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.283199 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -133.031 Base-Backbone interact. energy: -0.328 local terms energy: -148.155348 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -39.669 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -518.013118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915478 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.614 local terms energy: -133.091908 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -539.553189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.737155 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.291 local terms energy: -136.009328 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -501.975097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.815111 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.135 local terms energy: -132.193764 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -498.959250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.959250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.285862 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.012 local terms energy: -128.401906 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -36.220 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -472.252893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.252893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.608237 (E_RNA) where: Base-Base interactions energy: -350.684 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.489 local terms energy: -125.121484 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -421.240570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.240570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.698984 (E_RNA) where: Base-Base interactions energy: -309.885 where: short stacking energy: -110.918 Base-Backbone interact. energy: 0.839 local terms energy: -120.653727 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -597.044756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.044756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181957 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -162.275819 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -588.101304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.101304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553250 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.001 local terms energy: -161.008990 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -570.990406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129004 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.014 local terms energy: -154.245813 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -49.757 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -534.505125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.124793 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.032 local terms energy: -144.984137 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -528.915544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.915544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.766719 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -146.055 Base-Backbone interact. energy: 0.131 local terms energy: -143.298119 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -498.712848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.712848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.668397 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.693 local terms energy: -127.313194 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 3.956 (S_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: 71 Temperature: 1.200000 Total energy: -536.604318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018001 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.535 local terms energy: -150.801315 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -496.035832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.035832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.522955 (E_RNA) where: Base-Base interactions energy: -367.397 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.177 local terms energy: -135.545571 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -486.090640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103914 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -134.163 Base-Backbone interact. energy: 4.718 local terms energy: -124.704088 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -427.443781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.443781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.008662 (E_RNA) where: Base-Base interactions energy: -313.192 where: short stacking energy: -117.918 Base-Backbone interact. energy: 0.157 local terms energy: -120.973916 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 6.565 (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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -594.311185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489912 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.000 local terms energy: -160.604564 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -598.220078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.454647 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.001 local terms energy: -169.208460 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -51.532 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -583.931812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092974 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.004 local terms energy: -162.324752 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -530.501052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.265216 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -144.870 Base-Backbone interact. energy: 2.895 local terms energy: -147.488155 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -517.484302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.484302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.788467 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.478 local terms energy: -146.595255 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 2.304 (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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -495.398585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.398585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120092 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -134.141 Base-Backbone interact. energy: 0.386 local terms energy: -138.353302 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -520.127650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446107 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.931 local terms energy: -134.824240 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -491.145044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.145044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.895814 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.498 local terms energy: -115.024279 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -41.886 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -468.716537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.135642 (E_RNA) where: Base-Base interactions energy: -350.332 where: short stacking energy: -129.694 Base-Backbone interact. energy: 0.599 local terms energy: -123.402036 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -413.311674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.311674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.411611 (E_RNA) where: Base-Base interactions energy: -304.635 where: short stacking energy: -114.440 Base-Backbone interact. energy: -0.691 local terms energy: -116.086287 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -606.213815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.213815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.514885 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.125 local terms energy: -170.200935 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.558 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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -587.854403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066174 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.003 local terms energy: -158.008588 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -584.174308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.360988 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.007 local terms energy: -161.679315 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -541.726450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.726450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249378 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -144.459 Base-Backbone interact. energy: -0.499 local terms energy: -147.167035 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -525.471458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.471458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.251977 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -141.741 Base-Backbone interact. energy: 4.782 local terms energy: -129.088101 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -38.592 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: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -537.049993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636135 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.276 local terms energy: -150.161435 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -487.068132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.032969 (E_RNA) where: Base-Base interactions energy: -349.982 where: short stacking energy: -127.056 Base-Backbone interact. energy: -0.569 local terms energy: -140.482313 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -497.716885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.716885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827175 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -134.532 Base-Backbone interact. energy: 2.024 local terms energy: -126.459176 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -500.018479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.018479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.454639 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.588 local terms energy: -130.592076 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 6.436 (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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -381.506489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.506489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.318213 (E_RNA) where: Base-Base interactions energy: -270.422 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.963 local terms energy: -120.932840 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -598.127156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310335 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.002 local terms energy: -174.365986 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -51.203 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -589.988300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.988300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304020 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -165.178 Base-Backbone interact. energy: 0.020 local terms energy: -157.951239 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -581.432715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625935 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.003 local terms energy: -157.869938 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -527.907915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.907915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.598976 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -146.401 Base-Backbone interact. energy: 0.197 local terms energy: -136.251526 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -39.790 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -514.111328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.111328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.536487 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -135.199 Base-Backbone interact. energy: 0.951 local terms energy: -142.327907 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -539.438096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.438096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782714 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.386 local terms energy: -141.790446 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -515.400860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.007719 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -139.000 Base-Backbone interact. energy: 2.257 local terms energy: -136.305789 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -39.689 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -485.877910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.877910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488254 (E_RNA) where: Base-Base interactions energy: -349.411 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.006 local terms energy: -143.501619 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -505.299453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.255177 (E_RNA) where: Base-Base interactions energy: -380.442 where: short stacking energy: -147.073 Base-Backbone interact. energy: 0.697 local terms energy: -127.839308 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -392.473256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.473256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.558668 (E_RNA) where: Base-Base interactions energy: -289.909 where: short stacking energy: -106.670 Base-Backbone interact. energy: 0.622 local terms energy: -115.271134 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 12.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -603.031309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327555 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.001 local terms energy: -162.795026 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -583.886296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143128 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.000 local terms energy: -159.679092 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.875 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -584.656780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.656780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.015267 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.001 local terms energy: -162.780313 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -535.965297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.283914 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -143.304 Base-Backbone interact. energy: 0.113 local terms energy: -143.831892 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -524.502822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.502822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619515 (E_RNA) where: Base-Base interactions energy: -380.518 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.250 local terms energy: -145.851803 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -38.244 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -530.685967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.685967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468485 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.254 local terms energy: -136.917103 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -507.215828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.215828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.222527 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -139.043 Base-Backbone interact. energy: 2.284 local terms energy: -134.460947 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -36.602 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -505.983122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.983122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.644879 (E_RNA) where: Base-Base interactions energy: -386.034 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.412 local terms energy: -128.649865 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -469.674173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.674173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.248453 (E_RNA) where: Base-Base interactions energy: -351.383 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.003 local terms energy: -122.118677 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -376.741773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.741773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213154 (E_RNA) where: Base-Base interactions energy: -272.695 where: short stacking energy: -95.214 Base-Backbone interact. energy: -0.802 local terms energy: -115.716929 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 12.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -590.550218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656813 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.001 local terms energy: -172.532350 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -593.996357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023636 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.000 local terms energy: -164.401913 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -576.173889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.335798 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.178 local terms energy: -155.459951 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -532.331436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.052657 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -137.595 Base-Backbone interact. energy: 0.744 local terms energy: -145.828571 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -545.915032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125967 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -147.979 Base-Backbone interact. energy: 1.893 local terms energy: -145.809929 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -524.290080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.290080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.562319 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.094 local terms energy: -140.195344 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -515.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810205 (E_RNA) where: Base-Base interactions energy: -391.717 where: short stacking energy: -142.453 Base-Backbone interact. energy: 1.935 local terms energy: -126.929136 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -489.139222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.139222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.903583 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -132.945 Base-Backbone interact. energy: 2.857 local terms energy: -129.743308 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -460.601027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.601027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.458716 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -123.721 Base-Backbone interact. energy: 0.232 local terms energy: -123.309301 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -380.412785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.412785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.430606 (E_RNA) where: Base-Base interactions energy: -278.217 where: short stacking energy: -91.973 Base-Backbone interact. energy: 1.909 local terms energy: -110.122605 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 6.018 (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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -588.870660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309950 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.001 local terms energy: -158.026505 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -593.503070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772356 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.002 local terms energy: -161.013680 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -578.518304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.639435 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.004 local terms energy: -149.815241 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -51.019 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -548.775184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806777 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.148 local terms energy: -146.892072 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -514.323899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757373 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -134.154 Base-Backbone interact. energy: 0.125 local terms energy: -139.740761 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -524.037028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.037028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.919242 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.494 local terms energy: -135.597302 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -496.167894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.167894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051689 (E_RNA) where: Base-Base interactions energy: -373.242 where: short stacking energy: -140.469 Base-Backbone interact. energy: 0.706 local terms energy: -125.515585 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -470.362958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.707138 (E_RNA) where: Base-Base interactions energy: -357.814 where: short stacking energy: -130.765 Base-Backbone interact. energy: 3.827 local terms energy: -119.720668 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -457.088540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.088540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.117430 (E_RNA) where: Base-Base interactions energy: -341.497 where: short stacking energy: -134.457 Base-Backbone interact. energy: 0.309 local terms energy: -119.929469 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -387.057514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.057514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.019432 (E_RNA) where: Base-Base interactions energy: -278.408 where: short stacking energy: -96.207 Base-Backbone interact. energy: 4.898 local terms energy: -122.509487 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -594.516640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674306 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.001 local terms energy: -160.512402 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.904 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -594.458863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569748 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.021 local terms energy: -164.474827 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -583.823705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455635 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -152.186764 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -49.916 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -553.495898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.495898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595381 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.096 local terms energy: -136.817365 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -46.512 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -546.250910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.250910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331362 (E_RNA) where: Base-Base interactions energy: -408.764 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.606 local terms energy: -136.961318 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.242753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.242753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403149 (E_RNA) where: Base-Base interactions energy: -382.538 where: short stacking energy: -142.085 Base-Backbone interact. energy: -1.210 local terms energy: -135.656039 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -40.150 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: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -503.595543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.595543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.088599 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -132.885 Base-Backbone interact. energy: 4.982 local terms energy: -139.387047 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -477.044372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.044372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.898573 (E_RNA) where: Base-Base interactions energy: -357.370 where: short stacking energy: -122.996 Base-Backbone interact. energy: 0.910 local terms energy: -121.438585 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -35.824 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -462.712029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.712029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.902293 (E_RNA) where: Base-Base interactions energy: -349.789 where: short stacking energy: -134.713 Base-Backbone interact. energy: 1.339 local terms energy: -115.452072 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -374.662738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.662738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.659543 (E_RNA) where: Base-Base interactions energy: -270.879 where: short stacking energy: -93.480 Base-Backbone interact. energy: 1.631 local terms energy: -113.410795 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 7.997 (S_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: -599.471350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.665707 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -165.687 Base-Backbone interact. energy: 1.304 local terms energy: -168.983974 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.740 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -601.034549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.188720 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.043 local terms energy: -173.611534 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -576.104925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305400 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -154.129 Base-Backbone interact. energy: 0.956 local terms energy: -162.374678 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -543.189472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.189472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417202 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.428 local terms energy: -144.461714 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -42.673 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -551.336260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.488069 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.510 local terms energy: -141.226526 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -515.550355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.550355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.287333 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -139.627 Base-Backbone interact. energy: 0.950 local terms energy: -146.812487 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 2.737 (S_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: 79 Temperature: 1.200000 Total energy: -497.174591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.174591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.389766 (E_RNA) where: Base-Base interactions energy: -368.547 where: short stacking energy: -139.731 Base-Backbone interact. energy: 1.251 local terms energy: -132.094024 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -488.621169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.621169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.517943 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -132.234 Base-Backbone interact. energy: 0.228 local terms energy: -121.946532 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 2.897 (S_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: 79 Temperature: 1.300000 Total energy: -483.607449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.607449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.101686 (E_RNA) where: Base-Base interactions energy: -360.774 where: short stacking energy: -129.212 Base-Backbone interact. energy: -1.387 local terms energy: -128.940988 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 7.494 (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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -389.548799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.548799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.368669 (E_RNA) where: Base-Base interactions energy: -297.371 where: short stacking energy: -105.088 Base-Backbone interact. energy: 1.454 local terms energy: -106.451217 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -597.728035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849569 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.164 local terms energy: -168.565853 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -596.509387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.800677 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.002 local terms energy: -167.846215 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -588.814441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259682 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.003 local terms energy: -166.040408 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -52.005 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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -552.196028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.413673 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.652 local terms energy: -147.778182 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -569.257163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.257163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729884 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.004 local terms energy: -153.675639 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -516.839605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.839605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833881 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -149.203 Base-Backbone interact. energy: 4.573 local terms energy: -138.097829 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 3.994 (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: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -505.306831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.306831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.746910 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.524 local terms energy: -140.180794 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -479.705340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.775675 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -136.793 Base-Backbone interact. energy: 0.537 local terms energy: -115.331193 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -480.154068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.154068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.115639 (E_RNA) where: Base-Base interactions energy: -355.993 where: short stacking energy: -130.293 Base-Backbone interact. energy: 1.119 local terms energy: -126.241697 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -39.498 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -390.396225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.396225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.443417 (E_RNA) where: Base-Base interactions energy: -286.316 where: short stacking energy: -113.102 Base-Backbone interact. energy: -0.060 local terms energy: -117.237108 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -599.500909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.688424 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.004 local terms energy: -163.752618 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.847 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: 81 Temperature: 0.950000 Total energy: -592.694094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.694094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961496 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.000 local terms energy: -165.529642 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -576.748662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012357 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.001 local terms energy: -157.773950 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.240 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -569.417594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.694601 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.001 local terms energy: -155.172513 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -540.643461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.643461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.873921 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.812 local terms energy: -143.742942 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -514.601239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.601239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.471131 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -135.366 Base-Backbone interact. energy: 1.709 local terms energy: -137.495679 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -512.435628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.116770 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -137.651 Base-Backbone interact. energy: 3.091 local terms energy: -144.132618 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 1.681 (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: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -496.035433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.035433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.253368 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -130.727 Base-Backbone interact. energy: -1.335 local terms energy: -131.737552 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -40.502 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: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -467.064197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.064197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191117 (E_RNA) where: Base-Base interactions energy: -342.291 where: short stacking energy: -127.014 Base-Backbone interact. energy: -0.853 local terms energy: -127.047421 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -453.350768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.350768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.661957 (E_RNA) where: Base-Base interactions energy: -325.656 where: short stacking energy: -114.325 Base-Backbone interact. energy: 0.696 local terms energy: -130.701164 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -597.152379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.306493 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.002 local terms energy: -158.009878 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.810 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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -591.783895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948341 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.002 local terms energy: -164.619962 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -573.682144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.682144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811259 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.244 local terms energy: -156.449737 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.404 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -580.092694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.232103 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.002 local terms energy: -161.562299 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -506.994978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.994978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581803 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -133.873 Base-Backbone interact. energy: -0.096 local terms energy: -148.653722 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -530.910078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.910078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361751 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.723 local terms energy: -136.379101 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -509.743843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.743843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.815979 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -140.529 Base-Backbone interact. energy: 3.867 local terms energy: -131.160853 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -487.307906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.307906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.883383 (E_RNA) where: Base-Base interactions energy: -362.017 where: short stacking energy: -129.579 Base-Backbone interact. energy: 1.107 local terms energy: -127.973312 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -467.672308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.672308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.852846 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -131.821 Base-Backbone interact. energy: 2.137 local terms energy: -123.573195 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 3.181 (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: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -448.556378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.556378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.612571 (E_RNA) where: Base-Base interactions energy: -320.674 where: short stacking energy: -123.923 Base-Backbone interact. energy: 0.002 local terms energy: -132.940670 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -600.229703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.229703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331141 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -166.297 Base-Backbone interact. energy: 0.035 local terms energy: -163.040785 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -583.544968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.544968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771932 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.030 local terms energy: -155.325695 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.605 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: 83 Temperature: 1.000000 Total energy: -579.619199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031338 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.005 local terms energy: -162.550719 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -588.252402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699013 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.003 local terms energy: -163.979375 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.447 (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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -512.083901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.083901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.612550 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -136.764 Base-Backbone interact. energy: 1.424 local terms energy: -134.350482 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -523.904119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.904119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.521342 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -138.014 Base-Backbone interact. energy: 0.368 local terms energy: -136.661899 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -531.630534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.048642 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.240 local terms energy: -143.057758 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -497.316905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.316905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.489443 (E_RNA) where: Base-Base interactions energy: -359.391 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.644 local terms energy: -141.454883 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -447.219086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.219086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.483896 (E_RNA) where: Base-Base interactions energy: -336.766 where: short stacking energy: -115.522 Base-Backbone interact. energy: -0.008 local terms energy: -111.710317 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -423.822469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.822469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.677846 (E_RNA) where: Base-Base interactions energy: -315.692 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.685 local terms energy: -118.300155 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -594.064336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255731 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.004 local terms energy: -166.350343 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.578 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -589.162903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700282 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.005 local terms energy: -162.329869 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -51.083 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -587.249393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445207 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.004 local terms energy: -160.458163 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -576.417777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875108 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.007 local terms energy: -159.824214 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -532.007531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.007531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615686 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -144.197 Base-Backbone interact. energy: 1.498 local terms energy: -141.657260 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -38.606 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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -509.257347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.257347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.434813 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.636 local terms energy: -144.618512 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -535.726424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.726424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.895382 (E_RNA) where: Base-Base interactions energy: -394.428 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.224 local terms energy: -141.242905 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -43.880 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -483.663942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.663942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.526762 (E_RNA) where: Base-Base interactions energy: -364.997 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.291 local terms energy: -122.239406 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -462.414089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.270101 (E_RNA) where: Base-Base interactions energy: -343.397 where: short stacking energy: -125.851 Base-Backbone interact. energy: -0.196 local terms energy: -120.677171 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -35.139 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -406.093666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.093666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.646283 (E_RNA) where: Base-Base interactions energy: -302.965 where: short stacking energy: -106.314 Base-Backbone interact. energy: -0.039 local terms energy: -109.641838 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -589.158275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375498 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.022 local terms energy: -161.248510 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.071 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -585.158316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.158316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227139 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.003 local terms energy: -157.132295 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.404 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: 85 Temperature: 1.000000 Total energy: -581.338970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421148 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -164.273 Base-Backbone interact. energy: 0.793 local terms energy: -155.045585 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.902 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -584.885111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944270 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.160 local terms energy: -164.077691 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -533.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246899 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -143.973 Base-Backbone interact. energy: -2.069 local terms energy: -141.398699 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -39.109 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -542.271991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526192 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.534 local terms energy: -142.643656 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -492.383629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.383629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880396 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -134.721 Base-Backbone interact. energy: 0.401 local terms energy: -117.860668 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.229 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -486.412813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.412813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.481312 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.221 local terms energy: -131.920406 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -490.978414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.978414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.336280 (E_RNA) where: Base-Base interactions energy: -364.651 where: short stacking energy: -131.949 Base-Backbone interact. energy: 0.467 local terms energy: -130.152665 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -36.459 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -426.057942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.057942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.017972 (E_RNA) where: Base-Base interactions energy: -315.770 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.042 local terms energy: -116.205820 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -596.639687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.639687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783923 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.003 local terms energy: -173.093594 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -52.942 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -586.999462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311402 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.009 local terms energy: -159.026182 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -582.457571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753107 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.019 local terms energy: -162.550273 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.625 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -586.246482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295721 (E_RNA) where: Base-Base interactions energy: -427.115 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.158 local terms energy: -159.364497 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -549.331387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.331387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934144 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.351 local terms energy: -146.099428 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -42.950 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -526.697272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.697272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.988416 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -140.511 Base-Backbone interact. energy: 1.363 local terms energy: -145.078257 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -505.229529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.229529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629584 (E_RNA) where: Base-Base interactions energy: -355.038 where: short stacking energy: -136.460 Base-Backbone interact. energy: 0.998 local terms energy: -153.589001 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -510.544981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.034359 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -136.785 Base-Backbone interact. energy: 0.160 local terms energy: -131.444390 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -38.564 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -421.881222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.881222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.295857 (E_RNA) where: Base-Base interactions energy: -307.453 where: short stacking energy: -108.102 Base-Backbone interact. energy: 0.263 local terms energy: -117.106299 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -460.228935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.228935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.192786 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -130.581 Base-Backbone interact. energy: 1.409 local terms energy: -110.381721 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -586.598707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.598707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942716 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.002 local terms energy: -156.801951 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.649 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: 87 Temperature: 0.950000 Total energy: -578.549080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675169 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.290 local terms energy: -153.534121 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -577.656375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804013 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.003 local terms energy: -153.848578 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -581.683973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814397 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.042 local terms energy: -163.936622 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -550.521203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.521203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916323 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -157.124 Base-Backbone interact. energy: -1.160 local terms energy: -132.726445 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -534.649978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.649978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.102230 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.356 local terms energy: -147.830933 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -498.958001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.958001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.740940 (E_RNA) where: Base-Base interactions energy: -367.443 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.588 local terms energy: -132.709386 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 1.783 (S_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: 87 Temperature: 1.250000 Total energy: -509.531930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.531930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.422109 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -128.369 Base-Backbone interact. energy: 1.759 local terms energy: -147.048741 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -41.468 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -410.324229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.324229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.782317 (E_RNA) where: Base-Base interactions energy: -306.756 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.116 local terms energy: -110.910401 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 7.458 (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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -454.645654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.645654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.199317 (E_RNA) where: Base-Base interactions energy: -328.608 where: short stacking energy: -113.986 Base-Backbone interact. energy: 0.495 local terms energy: -128.086702 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -35.865 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -585.196392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.196392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.312351 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.001 local terms energy: -156.809534 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -590.873015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.873015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929770 (E_RNA) where: Base-Base interactions energy: -431.205 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.041 local terms energy: -159.683467 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -583.843204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.843204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927668 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.001 local terms energy: -154.934701 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -567.165679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903629 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.232 local terms energy: -151.741011 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -546.598424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.598424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765280 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.387 local terms energy: -147.693430 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -44.925 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: 88 Temperature: 1.150000 Total energy: -526.409030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277087 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -141.752 Base-Backbone interact. energy: 0.286 local terms energy: -140.385803 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -517.091200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.091200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.688373 (E_RNA) where: Base-Base interactions energy: -386.963 where: short stacking energy: -147.601 Base-Backbone interact. energy: 4.963 local terms energy: -135.688173 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -38.879 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -494.624001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.624001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.563545 (E_RNA) where: Base-Base interactions energy: -368.765 where: short stacking energy: -136.357 Base-Backbone interact. energy: 0.138 local terms energy: -127.080006 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.940 (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: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -489.521586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.521586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.870975 (E_RNA) where: Base-Base interactions energy: -359.519 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.810 local terms energy: -130.541504 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -40.947 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -404.639224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.639224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.793001 (E_RNA) where: Base-Base interactions energy: -298.618 where: short stacking energy: -102.875 Base-Backbone interact. energy: 2.831 local terms energy: -115.103101 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -594.861950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.876318 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.001 local terms energy: -159.067315 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.286 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: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -585.191956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455599 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.122 local terms energy: -156.635766 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -583.274230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445571 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.161 local terms energy: -161.545363 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -568.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345364 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.053 local terms energy: -156.028129 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.901 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: 89 Temperature: 1.100000 Total energy: -565.062140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384045 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.303 local terms energy: -155.416253 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -531.651139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.651139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131862 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -139.791 Base-Backbone interact. energy: -1.221 local terms energy: -140.546908 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -38.033 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: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -509.540861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.540861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715854 (E_RNA) where: Base-Base interactions energy: -364.992 where: short stacking energy: -125.369 Base-Backbone interact. energy: 0.334 local terms energy: -146.058168 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -499.933932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.316800 (E_RNA) where: Base-Base interactions energy: -363.641 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.082 local terms energy: -137.594045 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -41.118 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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -463.577321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383100 (E_RNA) where: Base-Base interactions energy: -343.750 where: short stacking energy: -121.715 Base-Backbone interact. energy: 2.307 local terms energy: -122.939905 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -396.248061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.963451 (E_RNA) where: Base-Base interactions energy: -287.720 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.437 local terms energy: -124.806978 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 16.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -593.857523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100580 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.000 local terms energy: -164.006827 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -589.327244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.327244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602430 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.122 local terms energy: -166.923077 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -49.488 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: 90 Temperature: 1.000000 Total energy: -582.029870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208501 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.004 local terms energy: -155.181974 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -575.771081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.771081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987993 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.001 local terms energy: -150.609664 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.604 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: 90 Temperature: 1.100000 Total energy: -523.407390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.407390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.854768 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -143.356 Base-Backbone interact. energy: 3.965 local terms energy: -137.261026 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.318 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -553.706308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750919 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.314 local terms energy: -153.275650 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -523.253967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.253967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515359 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.593 local terms energy: -147.457593 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -505.818453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.818453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.210299 (E_RNA) where: Base-Base interactions energy: -369.587 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.068 local terms energy: -137.554827 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -453.411516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.411516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.023572 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -124.521 Base-Backbone interact. energy: 1.292 local terms energy: -127.553530 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -401.404704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.404704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.379376 (E_RNA) where: Base-Base interactions energy: -295.676 where: short stacking energy: -110.977 Base-Backbone interact. energy: 0.074 local terms energy: -115.114479 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -592.238433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.238433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.475850 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.005 local terms energy: -166.421043 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -579.362934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.362934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.665745 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.170 local terms energy: -148.806035 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -576.430394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729203 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.692 local terms energy: -163.261278 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -576.741858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.741858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950302 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.000 local terms energy: -153.392762 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -538.258564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.258564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591693 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.449 local terms energy: -137.721944 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -550.012888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.012888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442214 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.407 local terms energy: -150.722651 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -515.641815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.641815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.197038 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -137.860 Base-Backbone interact. energy: 2.496 local terms energy: -135.830605 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -40.273 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -500.677054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.677054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.898459 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -137.276 Base-Backbone interact. energy: 2.166 local terms energy: -140.251037 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -462.303421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.303421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.572563 (E_RNA) where: Base-Base interactions energy: -355.575 where: short stacking energy: -128.499 Base-Backbone interact. energy: 3.524 local terms energy: -116.521355 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 6.269 (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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -391.660642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.660642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.791623 (E_RNA) where: Base-Base interactions energy: -292.920 where: short stacking energy: -109.010 Base-Backbone interact. energy: -1.000 local terms energy: -108.871162 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 11.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -594.616618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749035 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -163.004609 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -48.657 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -577.424231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.660518 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.543081 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -591.308720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715642 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.007 local terms energy: -162.797225 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -573.430883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571755 (E_RNA) where: Base-Base interactions energy: -415.455 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.021 local terms energy: -158.095390 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -551.938372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.938372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149769 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.413 local terms energy: -145.884825 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -522.613862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.613862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.855972 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -143.420 Base-Backbone interact. energy: 1.881 local terms energy: -142.940812 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -519.996038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.996038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.255061 (E_RNA) where: Base-Base interactions energy: -383.778 where: short stacking energy: -131.965 Base-Backbone interact. energy: 0.150 local terms energy: -136.627598 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -40.708 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -496.499434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.499434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.069008 (E_RNA) where: Base-Base interactions energy: -363.184 where: short stacking energy: -133.849 Base-Backbone interact. energy: 1.561 local terms energy: -140.446274 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -466.482164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.482164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.050831 (E_RNA) where: Base-Base interactions energy: -344.769 where: short stacking energy: -125.975 Base-Backbone interact. energy: 1.916 local terms energy: -127.198224 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -391.056059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.056059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.320994 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.742 local terms energy: -109.809280 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -594.151006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400692 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.000 local terms energy: -161.655608 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -593.917534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159437 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.002 local terms energy: -158.743614 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -570.132218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.132218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480927 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.113 local terms energy: -152.500514 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -557.305683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.305683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485958 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.226 local terms energy: -146.245648 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -567.112268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498078 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.022 local terms energy: -150.258086 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -523.371019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613196 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -143.961 Base-Backbone interact. energy: 0.077 local terms energy: -135.529944 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -505.790487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.790487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.620168 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -143.073 Base-Backbone interact. energy: 0.425 local terms energy: -133.618617 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -509.005855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.005855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.870305 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -135.770 Base-Backbone interact. energy: 0.693 local terms energy: -126.906898 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -448.208221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.208221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.761653 (E_RNA) where: Base-Base interactions energy: -320.164 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.387 local terms energy: -131.211024 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -380.217734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.065423 (E_RNA) where: Base-Base interactions energy: -278.570 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.276 local terms energy: -107.219127 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -592.898207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.898207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121515 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.000 local terms energy: -166.606724 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -596.611545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694032 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.005 local terms energy: -174.351157 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.565 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -570.494178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.021949 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.305 local terms energy: -154.843324 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -43.002 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -569.088120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.088120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296171 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.292 local terms energy: -144.506729 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -584.836129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960898 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.001 local terms energy: -159.862830 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -525.626323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.626323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.162768 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -138.674 Base-Backbone interact. energy: 2.583 local terms energy: -151.098302 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -491.217423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.217423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.627924 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -137.903 Base-Backbone interact. energy: 0.432 local terms energy: -132.154097 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 3.411 (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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -500.807246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.807246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.184092 (E_RNA) where: Base-Base interactions energy: -360.072 where: short stacking energy: -139.927 Base-Backbone interact. energy: -1.406 local terms energy: -143.705781 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -467.224124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.932477 (E_RNA) where: Base-Base interactions energy: -337.010 where: short stacking energy: -131.446 Base-Backbone interact. energy: 3.377 local terms energy: -138.299894 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -354.629761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.629761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.884510 (E_RNA) where: Base-Base interactions energy: -250.733 where: short stacking energy: -94.752 Base-Backbone interact. energy: -2.386 local terms energy: -112.765901 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -598.531172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.531172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816499 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.000 local terms energy: -165.159913 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -588.819068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886787 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.004 local terms energy: -158.240037 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -52.412 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: 95 Temperature: 1.000000 Total energy: -569.765784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867117 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.353 local terms energy: -157.631113 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -568.559810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998514 (E_RNA) where: Base-Base interactions energy: -413.619 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.002 local terms energy: -155.377721 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -567.211960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.211960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.413467 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.006 local terms energy: -159.332913 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -500.712012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.712012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.153495 (E_RNA) where: Base-Base interactions energy: -366.674 where: short stacking energy: -136.533 Base-Backbone interact. energy: 1.040 local terms energy: -140.519716 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -520.364722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.364722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.854735 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -137.205 Base-Backbone interact. energy: 1.441 local terms energy: -145.006595 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -41.291 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -493.238869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.641801 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -127.891 Base-Backbone interact. energy: -1.529 local terms energy: -129.370108 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -471.494879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.494879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.524818 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -135.995 Base-Backbone interact. energy: 0.930 local terms energy: -128.551430 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 5.030 (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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -380.590390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.590390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.283247 (E_RNA) where: Base-Base interactions energy: -277.807 where: short stacking energy: -101.437 Base-Backbone interact. energy: -0.336 local terms energy: -111.140243 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -593.402538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667080 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.001 local terms energy: -165.215413 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -600.751614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048240 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.015 local terms energy: -170.405991 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.674 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -562.172918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530772 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.680 local terms energy: -142.613915 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -44.325 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -568.376574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.376574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468436 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.008 local terms energy: -143.030419 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -580.593928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889933 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.002 local terms energy: -156.046432 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -525.580335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.580335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.996970 (E_RNA) where: Base-Base interactions energy: -387.902 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.848 local terms energy: -137.246675 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -507.199065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.199065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968082 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -139.324 Base-Backbone interact. energy: 2.167 local terms energy: -130.654616 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -520.336317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.406401 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.247 local terms energy: -137.324698 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -479.879217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.879217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.821785 (E_RNA) where: Base-Base interactions energy: -360.117 where: short stacking energy: -134.793 Base-Backbone interact. energy: 1.170 local terms energy: -123.472604 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 1.943 (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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -370.533000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.533000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.507019 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -102.525 Base-Backbone interact. energy: 1.833 local terms energy: -107.704552 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 7.974 (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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -594.851910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961055 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.017 local terms energy: -162.033146 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -582.592464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775501 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.000 local terms energy: -159.674401 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -569.175021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322923 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.419 local terms energy: -150.310022 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -572.723182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.797147 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -145.864331 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -565.133072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.133072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631030 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.042 local terms energy: -151.823519 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.802 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -520.651039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.678469 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -140.322 Base-Backbone interact. energy: -1.603 local terms energy: -140.123997 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 4.027 (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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -504.486728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.486728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.437418 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.067 local terms energy: -141.886104 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.670 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -491.559747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.559747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.178921 (E_RNA) where: Base-Base interactions energy: -363.373 where: short stacking energy: -135.700 Base-Backbone interact. energy: -1.153 local terms energy: -128.652076 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -485.824433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.824433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.938205 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.205 local terms energy: -135.578383 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -423.888011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.888011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.890724 (E_RNA) where: Base-Base interactions energy: -314.010 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.054 local terms energy: -111.826184 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -590.660601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685714 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.003 local terms energy: -160.315232 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -588.683476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.683476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817197 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.001 local terms energy: -163.103368 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -577.887322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362332 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.005 local terms energy: -162.272767 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -572.160609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311318 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.455 local terms energy: -157.547493 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -44.421 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -568.086633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413274 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.004 local terms energy: -144.182363 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.937 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -514.660321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.660321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.011915 (E_RNA) where: Base-Base interactions energy: -368.391 where: short stacking energy: -136.364 Base-Backbone interact. energy: 0.209 local terms energy: -149.829469 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 3.352 (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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -517.857229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.857229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.821281 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -141.797 Base-Backbone interact. energy: 0.374 local terms energy: -131.510516 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.964 (S_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: 98 Temperature: 1.250000 Total energy: -499.907781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.907781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.654187 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.613 local terms energy: -125.491344 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -436.340257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.340257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.629146 (E_RNA) where: Base-Base interactions energy: -311.939 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.175 local terms energy: -128.515700 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -38.057 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -466.251148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.251148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.194279 (E_RNA) where: Base-Base interactions energy: -337.275 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.146 local terms energy: -130.905356 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -593.433365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787774 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.609 local terms energy: -161.462291 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -582.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573474 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.003 local terms energy: -160.079648 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.873 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -574.794242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018191 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.017 local terms energy: -152.211694 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -572.045427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204504 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.650 local terms energy: -141.980828 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -571.124761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416774 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.002 local terms energy: -148.854990 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.955 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: 99 Temperature: 1.150000 Total energy: -515.812367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.812367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.415035 (E_RNA) where: Base-Base interactions energy: -384.215 where: short stacking energy: -141.458 Base-Backbone interact. energy: 0.779 local terms energy: -132.978743 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -37.533 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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -521.913027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.913027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.192970 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -141.680 Base-Backbone interact. energy: -1.087 local terms energy: -132.085364 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -36.034 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -499.806858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547477 (E_RNA) where: Base-Base interactions energy: -366.310 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.626 local terms energy: -133.610865 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -463.229348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.229348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.810158 (E_RNA) where: Base-Base interactions energy: -340.223 where: short stacking energy: -125.721 Base-Backbone interact. energy: 0.612 local terms energy: -127.199177 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 3.581 (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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -461.838805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.838805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.855193 (E_RNA) where: Base-Base interactions energy: -345.094 where: short stacking energy: -126.772 Base-Backbone interact. energy: 0.387 local terms energy: -118.148279 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -596.742786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.742786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192733 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.001 local terms energy: -163.306340 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -586.003677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273363 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.001 local terms energy: -155.066588 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -583.310173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.310173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508712 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.020 local terms energy: -162.419798 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.349 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -557.522873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079361 (E_RNA) where: Base-Base interactions energy: -399.959 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.441 local terms energy: -157.679312 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -41.897 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -566.920555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049905 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.010 local terms energy: -149.467628 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -522.699796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.052978 (E_RNA) where: Base-Base interactions energy: -392.080 where: short stacking energy: -142.829 Base-Backbone interact. energy: 1.560 local terms energy: -132.533288 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -509.723658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.723658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.963589 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -130.674 Base-Backbone interact. energy: 2.925 local terms energy: -142.093711 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -38.044 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -490.611174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.611174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.753332 (E_RNA) where: Base-Base interactions energy: -357.143 where: short stacking energy: -133.753 Base-Backbone interact. energy: 0.314 local terms energy: -138.923989 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -472.742474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.742474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.337128 (E_RNA) where: Base-Base interactions energy: -356.165 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.025 local terms energy: -122.146865 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -465.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.553475 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -123.743 Base-Backbone interact. energy: -0.071 local terms energy: -128.640109 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.411764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596261 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.231538 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -588.447314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.556530 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -164.491340 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -585.883451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.883451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098211 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.004 local terms energy: -153.507563 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -573.286301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.286301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.589511 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.000 local terms energy: -152.386952 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -557.240668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.240668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515049 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.437 local terms energy: -146.744929 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -45.971 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -516.054165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.054165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.185916 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -143.569 Base-Backbone interact. energy: 3.650 local terms energy: -133.437353 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -507.430693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.430693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.757659 (E_RNA) where: Base-Base interactions energy: -369.958 where: short stacking energy: -135.021 Base-Backbone interact. energy: 2.609 local terms energy: -141.407911 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -477.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.497486 (E_RNA) where: Base-Base interactions energy: -360.790 where: short stacking energy: -130.586 Base-Backbone interact. energy: 0.717 local terms energy: -117.423562 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -487.106822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.106822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.575170 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -132.896 Base-Backbone interact. energy: -0.172 local terms energy: -142.976791 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 6.468 (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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -458.501657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.501657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.692788 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -116.420 Base-Backbone interact. energy: 0.626 local terms energy: -126.145673 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -594.894190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922542 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.002 local terms energy: -160.707003 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.535424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.644416 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.670226 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -584.571664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.622663 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.134 local terms energy: -166.428939 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.846 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -572.530991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.619857 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.001 local terms energy: -159.292821 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.763 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: 102 Temperature: 1.100000 Total energy: -557.155884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.155884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421592 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.382 local terms energy: -142.456911 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -529.003820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.997304 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -135.697 Base-Backbone interact. energy: 0.108 local terms energy: -143.941822 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -511.717851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.717851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.153618 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.511 local terms energy: -121.977465 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -483.005581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.005581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637804 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -131.580 Base-Backbone interact. energy: 4.040 local terms energy: -121.757153 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -483.564753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.564753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.035944 (E_RNA) where: Base-Base interactions energy: -362.086 where: short stacking energy: -140.690 Base-Backbone interact. energy: 1.386 local terms energy: -126.335763 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -443.323425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.323425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.127784 (E_RNA) where: Base-Base interactions energy: -334.697 where: short stacking energy: -111.855 Base-Backbone interact. energy: 0.087 local terms energy: -111.518276 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -595.626828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809212 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -164.341 Base-Backbone interact. energy: 0.184 local terms energy: -162.775899 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -595.762112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943503 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.041 local terms energy: -164.891367 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -586.913905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.913905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259537 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.009 local terms energy: -156.630634 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.878 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -563.308932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484013 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -162.015 Base-Backbone interact. energy: -1.989 local terms energy: -132.340780 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -575.362594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.463202 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.001 local terms energy: -154.240266 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -523.919657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.919657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.585543 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.279 local terms energy: -142.583425 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -529.649891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.649891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539546 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -146.987 Base-Backbone interact. energy: -1.629 local terms energy: -135.555663 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -37.248 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -498.360039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.360039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.104603 (E_RNA) where: Base-Base interactions energy: -372.679 where: short stacking energy: -138.753 Base-Backbone interact. energy: -1.010 local terms energy: -125.415777 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -483.524393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.524393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.146043 (E_RNA) where: Base-Base interactions energy: -365.405 where: short stacking energy: -135.012 Base-Backbone interact. energy: 1.543 local terms energy: -124.283552 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 4.622 (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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -451.449041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.449041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.335223 (E_RNA) where: Base-Base interactions energy: -334.782 where: short stacking energy: -119.972 Base-Backbone interact. energy: 6.567 local terms energy: -126.119726 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -596.499729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692473 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.009 local terms energy: -169.500856 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -589.877486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107259 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.001 local terms energy: -165.533684 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -570.269184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361841 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.825 local terms energy: -147.230795 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -580.437791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790328 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.004 local terms energy: -160.053456 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -568.588121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772925 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.002 local terms energy: -149.288667 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -520.363101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.363101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.154367 (E_RNA) where: Base-Base interactions energy: -383.343 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.144 local terms energy: -138.667124 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 1.791 (S_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: 104 Temperature: 1.200000 Total energy: -506.183256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.183256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.732263 (E_RNA) where: Base-Base interactions energy: -367.454 where: short stacking energy: -130.755 Base-Backbone interact. energy: -1.277 local terms energy: -138.001295 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.663 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -518.088137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.088137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.570356 (E_RNA) where: Base-Base interactions energy: -383.482 where: short stacking energy: -139.233 Base-Backbone interact. energy: 0.363 local terms energy: -135.451050 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -494.807778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.807778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.390459 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -137.941 Base-Backbone interact. energy: 2.045 local terms energy: -136.161938 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 1.583 (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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -468.479113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.479113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.363780 (E_RNA) where: Base-Base interactions energy: -342.793 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.846 local terms energy: -125.724854 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -603.026573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.026573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.261755 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.041 local terms energy: -173.234582 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -52.654 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -592.876246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.876246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110576 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -162.132 Base-Backbone interact. energy: 0.007 local terms energy: -164.057228 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -47.921 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -564.485771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764239 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.721 local terms energy: -151.326142 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -45.575 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -586.040519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483874 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.001 local terms energy: -167.271919 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -571.849284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.849284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906979 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.005 local terms energy: -148.810881 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -533.072264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.072264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526060 (E_RNA) where: Base-Base interactions energy: -388.676 where: short stacking energy: -144.311 Base-Backbone interact. energy: 0.009 local terms energy: -144.858625 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -516.904457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.904457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.293269 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.634 local terms energy: -131.086701 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -515.507505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.507505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.953746 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.147 local terms energy: -133.533364 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -471.737901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.382212 (E_RNA) where: Base-Base interactions energy: -357.862 where: short stacking energy: -130.779 Base-Backbone interact. energy: 0.604 local terms energy: -116.123787 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -481.834316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.834316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.496167 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -134.156 Base-Backbone interact. energy: 3.086 local terms energy: -118.024332 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -596.968343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201393 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.001 local terms energy: -165.914891 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.485 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -591.969404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.082639 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.001 local terms energy: -163.818710 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.113 (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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -591.230450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.572039 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.685133 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -558.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146003 (E_RNA) where: Base-Base interactions energy: -401.689 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.796 local terms energy: -156.660393 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -45.011 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -564.030177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586836 (E_RNA) where: Base-Base interactions energy: -405.616 where: short stacking energy: -150.467 Base-Backbone interact. energy: -1.042 local terms energy: -157.929380 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -521.319567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.319567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.804016 (E_RNA) where: Base-Base interactions energy: -388.144 where: short stacking energy: -143.683 Base-Backbone interact. energy: 5.458 local terms energy: -139.117779 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -43.806 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -522.507785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.507785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958714 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.172 local terms energy: -137.252340 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -502.641429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.094058 (E_RNA) where: Base-Base interactions energy: -362.073 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.449 local terms energy: -141.571532 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -487.471164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.471164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357673 (E_RNA) where: Base-Base interactions energy: -350.847 where: short stacking energy: -128.825 Base-Backbone interact. energy: -0.251 local terms energy: -138.259487 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -463.155215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.155215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.793316 (E_RNA) where: Base-Base interactions energy: -344.684 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.423 local terms energy: -121.686126 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 3.638 (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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -601.597237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794922 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.011 local terms energy: -167.763774 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.764 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: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -585.578954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.578954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.686761 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.019 local terms energy: -160.807240 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -594.403877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.403877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539457 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.002 local terms energy: -163.195141 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -564.844060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.067781 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.526 local terms energy: -155.792192 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.962 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -577.464486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.464486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686288 (E_RNA) where: Base-Base interactions energy: -413.793 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.001 local terms energy: -163.892084 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.943 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -535.986300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.286960 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -141.695 Base-Backbone interact. energy: 2.616 local terms energy: -142.847455 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -39.024 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -506.326346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.326346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.959432 (E_RNA) where: Base-Base interactions energy: -367.753 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.512 local terms energy: -141.694665 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -486.186030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.186030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.224958 (E_RNA) where: Base-Base interactions energy: -359.331 where: short stacking energy: -121.974 Base-Backbone interact. energy: 0.328 local terms energy: -128.221181 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -35.788 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -494.156372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.156372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.744564 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -143.524 Base-Backbone interact. energy: 5.126 local terms energy: -116.197521 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -38.107 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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -466.270095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.270095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.955762 (E_RNA) where: Base-Base interactions energy: -350.423 where: short stacking energy: -130.323 Base-Backbone interact. energy: 1.401 local terms energy: -119.933923 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -592.980719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156450 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.007 local terms energy: -154.986989 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -591.080519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.508879 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.002 local terms energy: -167.694124 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -583.345249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.726308 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.076 local terms energy: -167.905521 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.336 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -561.168555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437089 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.929 local terms energy: -148.216958 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.094 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -565.019457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.019457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422172 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.011 local terms energy: -148.075868 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -46.870 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -515.132163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.132163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686499 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.919 local terms energy: -134.191749 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -40.866 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: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -506.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.564008 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -132.485 Base-Backbone interact. energy: 0.397 local terms energy: -142.828337 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -485.930725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.930725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.764439 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -135.266 Base-Backbone interact. energy: 2.353 local terms energy: -125.382572 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -468.648896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.648896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548572 (E_RNA) where: Base-Base interactions energy: -343.015 where: short stacking energy: -121.221 Base-Backbone interact. energy: 1.159 local terms energy: -133.692555 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -465.598065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.598065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.527146 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -128.270 Base-Backbone interact. energy: 0.922 local terms energy: -125.441421 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 4.929 (S_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: 109 Temperature: 0.900000 Total energy: -590.952373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153330 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -165.633 Base-Backbone interact. energy: 0.847 local terms energy: -159.879255 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -50.431 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: 109 Temperature: 0.950000 Total energy: -588.771209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126322 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -162.060 Base-Backbone interact. energy: 1.037 local terms energy: -167.299520 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -587.332047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445088 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.001 local terms energy: -160.611839 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -556.807332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018014 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.223 local terms energy: -143.861575 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -563.740135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934826 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.001 local terms energy: -147.066975 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -527.726814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.726814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285994 (E_RNA) where: Base-Base interactions energy: -389.671 where: short stacking energy: -143.789 Base-Backbone interact. energy: 1.412 local terms energy: -140.027097 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -509.442545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.442545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389606 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -135.607 Base-Backbone interact. energy: 0.171 local terms energy: -135.204783 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -503.622119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.622119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.191718 (E_RNA) where: Base-Base interactions energy: -366.519 where: short stacking energy: -135.496 Base-Backbone interact. energy: 0.500 local terms energy: -139.172895 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -467.312268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.312268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.698720 (E_RNA) where: Base-Base interactions energy: -349.716 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.048 local terms energy: -123.934359 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -473.682544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592824 (E_RNA) where: Base-Base interactions energy: -347.376 where: short stacking energy: -124.683 Base-Backbone interact. energy: 0.013 local terms energy: -128.229480 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -595.749327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451611 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.009 local terms energy: -169.462476 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -589.630573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.630573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656940 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.004 local terms energy: -155.430238 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -578.142769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401188 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.042 local terms energy: -157.775659 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.154 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -556.994838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.994838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318166 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.800 local terms energy: -151.594272 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -573.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148399 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.000 local terms energy: -159.627281 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -52.475 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -532.359072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982499 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -150.975 Base-Backbone interact. energy: 2.620 local terms energy: -135.432938 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -43.024 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -514.566585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.566585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.023549 (E_RNA) where: Base-Base interactions energy: -374.762 where: short stacking energy: -134.931 Base-Backbone interact. energy: 1.572 local terms energy: -141.834156 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -40.581 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -498.588098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.566744 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -136.855 Base-Backbone interact. energy: 0.529 local terms energy: -135.216828 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -36.074 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -490.712790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.712790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.439793 (E_RNA) where: Base-Base interactions energy: -359.207 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.453 local terms energy: -131.779109 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -438.855836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.855836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.917248 (E_RNA) where: Base-Base interactions energy: -312.035 where: short stacking energy: -115.100 Base-Backbone interact. energy: -0.644 local terms energy: -128.238238 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -597.791982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.791982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988815 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.001 local terms energy: -162.415583 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -587.795072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.073314 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.002 local terms energy: -161.517424 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.276 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -588.253586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685221 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -158.669403 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -584.903993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.119250 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.003 local terms energy: -167.608204 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -555.788481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.788481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.116691 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.583 local terms energy: -147.245426 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -522.383947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.383947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730392 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -140.598 Base-Backbone interact. energy: 2.622 local terms energy: -130.815568 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -40.476 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -506.875684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.463500 (E_RNA) where: Base-Base interactions energy: -365.424 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.256 local terms energy: -142.783355 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -39.433 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: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -497.607819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.607819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954125 (E_RNA) where: Base-Base interactions energy: -365.007 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.542 local terms energy: -134.893163 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -481.259173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.259173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099010 (E_RNA) where: Base-Base interactions energy: -367.392 where: short stacking energy: -129.982 Base-Backbone interact. energy: -1.289 local terms energy: -116.418114 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -37.912 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: 111 Temperature: 1.350000 Total energy: -425.937351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.937351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.930320 (E_RNA) where: Base-Base interactions energy: -321.155 where: short stacking energy: -124.775 Base-Backbone interact. energy: -1.078 local terms energy: -108.697239 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -598.774498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894632 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.003 local terms energy: -167.051452 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -600.748273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.748273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937377 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.002 local terms energy: -173.461022 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -50.905 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -586.141504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475096 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.000 local terms energy: -162.921474 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -579.287789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.560547 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -160.702 Base-Backbone interact. energy: 0.724 local terms energy: -155.608943 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.000 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: 112 Temperature: 1.100000 Total energy: -557.879121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.879121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967899 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.404 local terms energy: -147.533249 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -536.805826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280243 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.313 local terms energy: -142.870390 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -39.951 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -503.845610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207562 (E_RNA) where: Base-Base interactions energy: -367.335 where: short stacking energy: -136.394 Base-Backbone interact. energy: -1.095 local terms energy: -139.491676 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -511.129191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.129191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547047 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -140.660 Base-Backbone interact. energy: -1.952 local terms energy: -133.377882 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -35.457 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -460.654934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.654934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.285832 (E_RNA) where: Base-Base interactions energy: -335.446 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.409 local terms energy: -126.561937 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -454.686691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.686691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.475518 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -126.742 Base-Backbone interact. energy: 1.975 local terms energy: -116.622934 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -611.899496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.899496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.954409 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.001 local terms energy: -175.267344 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -596.603125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940415 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.001 local terms energy: -163.942957 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.426 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: 113 Temperature: 1.000000 Total energy: -577.814322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174474 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -157.394 Base-Backbone interact. energy: 0.210 local terms energy: -156.679731 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -567.037125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289109 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.549 local terms energy: -151.316007 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.129 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: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -577.579853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730019 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.000 local terms energy: -163.445951 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -512.814701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511601 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -140.106 Base-Backbone interact. energy: 1.511 local terms energy: -132.528044 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -40.672 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: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -512.858961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.858961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.385314 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -138.858 Base-Backbone interact. energy: 1.801 local terms energy: -127.771062 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -38.951 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -468.659506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.659506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.733710 (E_RNA) where: Base-Base interactions energy: -341.417 where: short stacking energy: -121.986 Base-Backbone interact. energy: 0.248 local terms energy: -128.564967 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -489.028814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.066012 (E_RNA) where: Base-Base interactions energy: -360.062 where: short stacking energy: -123.883 Base-Backbone interact. energy: -0.018 local terms energy: -128.985556 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -467.191620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.191620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.349293 (E_RNA) where: Base-Base interactions energy: -350.951 where: short stacking energy: -126.689 Base-Backbone interact. energy: 0.790 local terms energy: -118.188020 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -599.037282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186836 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.241 local terms energy: -162.798039 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -51.501 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: 114 Temperature: 0.950000 Total energy: -592.074409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432573 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.239 local terms energy: -167.943797 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.898 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -566.417108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.693097 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -153.866 Base-Backbone interact. energy: -1.193 local terms energy: -151.419041 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -44.982 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -567.943277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.943277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460228 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.012 local terms energy: -149.904302 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -566.064731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.064731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363905 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.000 local terms energy: -149.297747 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -505.676074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.676074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.606028 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -141.076 Base-Backbone interact. energy: 0.029 local terms energy: -127.306970 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -519.250619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.656374 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -138.152 Base-Backbone interact. energy: -1.076 local terms energy: -134.885509 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -472.567289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.567289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.434508 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.957 local terms energy: -133.305246 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -478.495101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.495101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.782403 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -129.429 Base-Backbone interact. energy: 0.902 local terms energy: -125.712722 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -473.402509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.402509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024671 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -137.031 Base-Backbone interact. energy: 0.901 local terms energy: -122.850400 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -595.991942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242661 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -166.273255 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.577 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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -585.483016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547975 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.239 local terms energy: -162.899703 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.562 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -573.042968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333407 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.536 local terms energy: -153.608933 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -44.623 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -575.702572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.702572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.871089 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.000 local terms energy: -161.165021 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -566.883003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.883003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021935 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.001 local terms energy: -156.935279 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -511.475116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.475116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.872779 (E_RNA) where: Base-Base interactions energy: -386.357 where: short stacking energy: -140.827 Base-Backbone interact. energy: -1.483 local terms energy: -124.032494 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -493.575600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.698248 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -139.236 Base-Backbone interact. energy: -2.053 local terms energy: -124.366157 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -494.856297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.856297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.674634 (E_RNA) where: Base-Base interactions energy: -365.745 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.587 local terms energy: -132.342909 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -454.192479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.192479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.484526 (E_RNA) where: Base-Base interactions energy: -332.285 where: short stacking energy: -119.517 Base-Backbone interact. energy: 5.770 local terms energy: -128.969481 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -459.536441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.536441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.840259 (E_RNA) where: Base-Base interactions energy: -345.119 where: short stacking energy: -127.060 Base-Backbone interact. energy: 0.131 local terms energy: -116.852336 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 2.304 (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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.627479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794592 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.000 local terms energy: -165.887009 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -594.936622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060743 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.005 local terms energy: -160.927259 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -581.704455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923509 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.002 local terms energy: -156.968207 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -566.301778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667305 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.338 local terms energy: -153.080600 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -43.915 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -567.283397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.485503 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.011 local terms energy: -154.198419 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.954 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -523.757676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.757676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.601764 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -149.629 Base-Backbone interact. energy: 1.268 local terms energy: -137.266029 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -494.720127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.720127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.488828 (E_RNA) where: Base-Base interactions energy: -363.632 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.442 local terms energy: -133.414860 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -493.613437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.136334 (E_RNA) where: Base-Base interactions energy: -370.656 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.401 local terms energy: -131.457227 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -470.876586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.739227 (E_RNA) where: Base-Base interactions energy: -344.621 where: short stacking energy: -118.831 Base-Backbone interact. energy: 0.234 local terms energy: -130.351928 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -461.706392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.706392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.815578 (E_RNA) where: Base-Base interactions energy: -349.439 where: short stacking energy: -131.331 Base-Backbone interact. energy: -0.163 local terms energy: -114.213592 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -36.431 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: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -595.405757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475580 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.289 local terms energy: -167.595480 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -586.580064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.699226 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -162.012241 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.260 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -587.924424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.963034 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -168.343212 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -574.544129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936170 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -150.051367 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -51.119 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -549.761657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.761657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.302395 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.612 local terms energy: -139.221469 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -519.659279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401498 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.489 local terms energy: -135.016792 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -512.479734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.479734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.035026 (E_RNA) where: Base-Base interactions energy: -373.315 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.149 local terms energy: -142.570545 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -38.600 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -500.967916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.967916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.794238 (E_RNA) where: Base-Base interactions energy: -376.426 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.940 local terms energy: -130.316384 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -497.311569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.311569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.793518 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -130.510 Base-Backbone interact. energy: 0.252 local terms energy: -134.863861 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -460.797835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.797835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.899210 (E_RNA) where: Base-Base interactions energy: -343.280 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.910 local terms energy: -117.709324 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 1.101 (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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -598.929017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.929017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036160 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.004 local terms energy: -166.850385 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -586.736876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766235 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.157 local terms energy: -151.142757 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -47.894 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: 118 Temperature: 1.000000 Total energy: -581.628265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.872241 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.089 local terms energy: -159.805733 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -573.311473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472321 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.001 local terms energy: -154.996965 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -532.876376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.876376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.540873 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.595 local terms energy: -147.910711 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -547.730793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.498897 (E_RNA) where: Base-Base interactions energy: -404.795 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.347 local terms energy: -143.357326 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -498.451034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.451034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.976198 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.747 local terms energy: -137.540027 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -504.994448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.994448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.431839 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -141.030 Base-Backbone interact. energy: 0.248 local terms energy: -129.142378 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -468.906157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.906157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.142445 (E_RNA) where: Base-Base interactions energy: -360.964 where: short stacking energy: -133.318 Base-Backbone interact. energy: 0.006 local terms energy: -108.184516 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -492.199843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.199843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601726 (E_RNA) where: Base-Base interactions energy: -367.701 where: short stacking energy: -137.474 Base-Backbone interact. energy: 1.279 local terms energy: -127.179841 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -597.722969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818955 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.000 local terms energy: -166.093859 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -592.571390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.571390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.634214 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.000 local terms energy: -156.958783 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -581.830536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053846 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.001 local terms energy: -159.269358 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -534.531704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.531704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.023670 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -145.574 Base-Backbone interact. energy: 2.764 local terms energy: -134.320094 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -566.327867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.478627 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.001 local terms energy: -152.464144 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -543.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482031 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.635 local terms energy: -147.873533 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -499.905246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.905246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.707917 (E_RNA) where: Base-Base interactions energy: -368.212 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.895 local terms energy: -133.600657 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -491.893634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.007799 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.624 local terms energy: -127.961286 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -39.500 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -507.310189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.310189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.132796 (E_RNA) where: Base-Base interactions energy: -367.487 where: short stacking energy: -141.518 Base-Backbone interact. energy: 1.451 local terms energy: -142.096528 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -468.267256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.962516 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -127.937 Base-Backbone interact. energy: 2.961 local terms energy: -140.192080 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 7.695 (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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -595.871034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961671 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.122 local terms energy: -165.923262 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -592.197554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.197554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526743 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.001 local terms energy: -163.900068 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.212 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: 120 Temperature: 1.000000 Total energy: -542.962947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.962947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.113391 (E_RNA) where: Base-Base interactions energy: -394.699 where: short stacking energy: -143.515 Base-Backbone interact. energy: 0.277 local terms energy: -148.692114 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -583.339380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.835029 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.077 local terms energy: -155.319812 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -554.977724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447554 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.479 local terms energy: -137.573108 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -557.372729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.611374 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.011 local terms energy: -147.718052 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.583 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -507.173454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.173454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.602714 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -128.087 Base-Backbone interact. energy: -1.204 local terms energy: -148.323301 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -501.176469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.176469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.784887 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.778 local terms energy: -135.091765 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -490.776175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.776175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.457284 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -132.772 Base-Backbone interact. energy: 0.616 local terms energy: -126.405039 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -475.524469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.524469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.583099 (E_RNA) where: Base-Base interactions energy: -356.499 where: short stacking energy: -133.264 Base-Backbone interact. energy: 5.690 local terms energy: -128.774076 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -601.802317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015715 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -166.547977 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -51.931 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: 121 Temperature: 0.950000 Total energy: -545.434059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774981 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -140.023 Base-Backbone interact. energy: 1.176 local terms energy: -151.972895 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.116 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: 121 Temperature: 1.000000 Total energy: -576.866190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179810 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.004 local terms energy: -162.808812 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -588.620872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852307 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.001 local terms energy: -151.037183 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.231 (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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -553.041022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.041022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118306 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.350 local terms energy: -137.553032 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -566.493937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.876905 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.042 local terms energy: -158.883459 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -541.299007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.299007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.774080 (E_RNA) where: Base-Base interactions energy: -390.834 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.319 local terms energy: -150.620573 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -499.394517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.387588 (E_RNA) where: Base-Base interactions energy: -375.522 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.484 local terms energy: -124.381781 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -477.707985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.707985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.866599 (E_RNA) where: Base-Base interactions energy: -349.196 where: short stacking energy: -128.153 Base-Backbone interact. energy: 0.846 local terms energy: -133.515691 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -467.896095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.896095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150114 (E_RNA) where: Base-Base interactions energy: -340.189 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.503 local terms energy: -133.457634 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 6.254 (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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -605.683388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.683388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.737062 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.002 local terms energy: -166.091435 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -547.303670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.722829 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -145.272 Base-Backbone interact. energy: 0.445 local terms energy: -146.156190 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -583.861271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992403 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.007 local terms energy: -160.119268 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -575.371597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.788461 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.009 local terms energy: -157.655408 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -558.586059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.586059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879210 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.264 local terms energy: -161.829923 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -569.583487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.894600 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.045 local terms energy: -151.484164 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -527.045570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.925937 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -138.617 Base-Backbone interact. energy: -0.147 local terms energy: -139.491622 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -489.475482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.475482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.994589 (E_RNA) where: Base-Base interactions energy: -362.048 where: short stacking energy: -134.990 Base-Backbone interact. energy: 0.198 local terms energy: -128.144408 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -488.099819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.099819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772947 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.325 local terms energy: -121.859120 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -34.304 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -473.627212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.627212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.632374 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -132.947 Base-Backbone interact. energy: 0.705 local terms energy: -117.551191 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -34.992 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -601.956244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.109733 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.002 local terms energy: -163.134140 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -584.165749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698502 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.002 local terms energy: -163.087060 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -538.181759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411204 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -147.083 Base-Backbone interact. energy: 2.795 local terms energy: -134.517779 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.232 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -574.486067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.933991 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.612 local terms energy: -157.167297 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -563.417179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.417179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.820578 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.268 local terms energy: -147.473210 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.240 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -525.737110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.737110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578126 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.521 local terms energy: -141.804736 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -43.790 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: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -561.404422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.404422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.814949 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.014 local terms energy: -141.091043 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -493.752701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.428466 (E_RNA) where: Base-Base interactions energy: -374.660 where: short stacking energy: -141.124 Base-Backbone interact. energy: 1.385 local terms energy: -124.153800 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -458.753478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.753478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.934796 (E_RNA) where: Base-Base interactions energy: -353.143 where: short stacking energy: -122.212 Base-Backbone interact. energy: 1.710 local terms energy: -108.502402 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -474.489083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.489083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.816540 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -125.905 Base-Backbone interact. energy: -1.212 local terms energy: -123.024558 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -36.754 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -590.513016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563538 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -159.023068 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.581 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.532879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747267 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.000 local terms energy: -164.144211 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -580.713863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789836 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.004 local terms energy: -155.414561 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -538.111917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.111917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710224 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -147.989 Base-Backbone interact. energy: 0.700 local terms energy: -137.382954 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -559.193174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.193174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508368 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.348 local terms energy: -148.051060 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -46.128 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -519.380344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.380344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124256 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.382 local terms energy: -141.394784 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -562.276266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627747 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.165 local terms energy: -153.366419 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -503.065366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.065366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956160 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -136.144 Base-Backbone interact. energy: 2.864 local terms energy: -132.322486 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -492.452471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.452471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.054869 (E_RNA) where: Base-Base interactions energy: -360.313 where: short stacking energy: -127.176 Base-Backbone interact. energy: -0.209 local terms energy: -132.532965 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -469.979066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.979066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.395985 (E_RNA) where: Base-Base interactions energy: -350.531 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.920 local terms energy: -120.851447 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -598.265974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789144 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.002 local terms energy: -166.435047 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.964 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -590.121413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257993 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.008 local terms energy: -168.455939 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -581.490418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.569923 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.001 local terms energy: -158.024413 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -557.013517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472237 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.853 local terms energy: -144.402643 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.195 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -539.385928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.385928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838573 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -151.224 Base-Backbone interact. energy: 1.688 local terms energy: -142.024266 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -40.511 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -558.099429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513967 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.025 local terms energy: -155.879535 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -512.833881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.833881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.660954 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -143.185 Base-Backbone interact. energy: 1.339 local terms energy: -128.409922 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -38.632 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -494.334120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.936654 (E_RNA) where: Base-Base interactions energy: -360.321 where: short stacking energy: -126.099 Base-Backbone interact. energy: 2.882 local terms energy: -137.497885 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -39.075 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -478.288992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.288992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.570546 (E_RNA) where: Base-Base interactions energy: -346.693 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.612 local terms energy: -134.265260 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -472.824780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.824780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.716934 (E_RNA) where: Base-Base interactions energy: -350.650 where: short stacking energy: -119.719 Base-Backbone interact. energy: 0.530 local terms energy: -126.135707 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -594.820977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.820977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864794 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.004 local terms energy: -158.733556 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.683570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.078934 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.000 local terms energy: -171.959799 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -559.133208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.133208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.174274 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.245 local terms energy: -145.074621 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -580.527416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974910 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.042 local terms energy: -151.698608 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.669 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -570.045950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.045950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187291 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.001 local terms energy: -149.400658 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.141 (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: 126 Temperature: 1.150000 Total energy: -519.406134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.406134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.295191 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.836 local terms energy: -142.540793 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 2.889 (S_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: 126 Temperature: 1.200000 Total energy: -506.978413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748457 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -136.402 Base-Backbone interact. energy: -1.064 local terms energy: -123.667284 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -38.353 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -497.070222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.070222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.829150 (E_RNA) where: Base-Base interactions energy: -363.918 where: short stacking energy: -132.470 Base-Backbone interact. energy: 0.524 local terms energy: -134.434889 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -491.850608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.506581 (E_RNA) where: Base-Base interactions energy: -366.622 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.770 local terms energy: -125.114840 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -38.181 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -458.916188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.916188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.427071 (E_RNA) where: Base-Base interactions energy: -362.177 where: short stacking energy: -126.434 Base-Backbone interact. energy: 0.382 local terms energy: -100.631902 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -599.109358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.374458 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.002 local terms energy: -162.280219 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -594.169770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606960 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.023 local terms energy: -168.238887 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -570.222374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311311 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.406 local terms energy: -151.180109 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -574.304701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634834 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.009 local terms energy: -151.286057 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -49.785 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -560.454698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613877 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.004 local terms energy: -154.932897 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -516.409084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.409084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.683748 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -146.128 Base-Backbone interact. energy: 0.718 local terms energy: -133.636451 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -492.738488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.738488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.360371 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.968 local terms energy: -125.253968 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -38.033 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -501.869376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.869376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359372 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.325 local terms energy: -116.350159 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -40.112 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -487.356673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.356673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.467914 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -127.635 Base-Backbone interact. energy: -0.083 local terms energy: -122.814260 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -468.472748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.472748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.373255 (E_RNA) where: Base-Base interactions energy: -353.507 where: short stacking energy: -129.718 Base-Backbone interact. energy: 1.256 local terms energy: -123.122372 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -601.855213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016567 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -168.730272 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.961272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094969 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.000 local terms energy: -165.318463 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -569.832103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510196 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.325 local terms energy: -152.949625 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -567.269854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184999 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.214 local terms energy: -152.247263 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -564.364421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454871 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -161.629 Base-Backbone interact. energy: 0.095 local terms energy: -151.523063 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -520.844619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126879 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -146.875 Base-Backbone interact. energy: 2.804 local terms energy: -131.135049 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -510.569738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.569738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.003461 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -139.423 Base-Backbone interact. energy: 2.375 local terms energy: -134.721840 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -496.351473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.351473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.049204 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -134.460 Base-Backbone interact. energy: 2.675 local terms energy: -131.640931 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -489.011638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.011638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.501017 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -130.220 Base-Backbone interact. energy: 0.801 local terms energy: -118.890095 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -465.973755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.973755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.559982 (E_RNA) where: Base-Base interactions energy: -332.543 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.680 local terms energy: -134.336522 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -594.422140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545897 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.002 local terms energy: -156.363864 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -584.032792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131044 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.196 local terms energy: -158.431000 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -591.286638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.567573 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.005 local terms energy: -172.771040 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.908 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -584.867878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141695 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.487106 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -568.748882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914538 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.088 local terms energy: -153.441391 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.887 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: 129 Temperature: 1.150000 Total energy: -525.994594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.994594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603785 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -144.100 Base-Backbone interact. energy: 0.528 local terms energy: -143.448969 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -41.560 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -517.879150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.879150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.916670 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -141.146 Base-Backbone interact. energy: 1.037 local terms energy: -144.432409 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -40.161 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -492.164745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.164745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.156406 (E_RNA) where: Base-Base interactions energy: -369.803 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.033 local terms energy: -128.320824 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -509.778777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.778777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.663188 (E_RNA) where: Base-Base interactions energy: -373.025 where: short stacking energy: -137.851 Base-Backbone interact. energy: 5.104 local terms energy: -142.742576 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -459.817239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.817239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736281 (E_RNA) where: Base-Base interactions energy: -334.363 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.796 local terms energy: -125.577808 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -596.874239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.097460 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.004 local terms energy: -166.871238 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -574.143321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.143321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286818 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.430 local terms energy: -146.399443 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -584.544315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709782 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.004 local terms energy: -157.575179 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -580.930420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405585 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.001 local terms energy: -158.203586 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.096 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -565.190733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556700 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.041 local terms energy: -154.401659 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -522.793391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.793391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.267469 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.745 local terms energy: -134.515874 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -36.023 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -517.855153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.855153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537168 (E_RNA) where: Base-Base interactions energy: -389.161 where: short stacking energy: -138.555 Base-Backbone interact. energy: 0.306 local terms energy: -129.681916 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -499.477659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.477659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.031647 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -141.860 Base-Backbone interact. energy: 1.296 local terms energy: -134.845633 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -36.064 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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -497.847412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.847412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.525754 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.494 local terms energy: -123.463432 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -433.332746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.332746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.969450 (E_RNA) where: Base-Base interactions energy: -324.992 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.706 local terms energy: -112.271305 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -597.641986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985051 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.279 local terms energy: -166.962144 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -575.496846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.127788 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.501 local terms energy: -159.860023 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -586.275629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702583 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.000 local terms energy: -158.797465 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -579.144552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216552 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -163.106 Base-Backbone interact. energy: 0.807 local terms energy: -155.014826 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.168 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: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -565.789757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.789757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.623140 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.001 local terms energy: -153.786369 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.442 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -518.035700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.035700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.535858 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -139.021 Base-Backbone interact. energy: 1.781 local terms energy: -142.661691 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -501.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.969096 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -139.436 Base-Backbone interact. energy: -0.185 local terms energy: -129.603250 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 1.416 (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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -479.325937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.572095 (E_RNA) where: Base-Base interactions energy: -350.683 where: short stacking energy: -137.138 Base-Backbone interact. energy: -1.124 local terms energy: -130.765538 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -485.553279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.553279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294357 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.132 local terms energy: -124.091738 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -458.663443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.663443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.277823 (E_RNA) where: Base-Base interactions energy: -343.509 where: short stacking energy: -131.782 Base-Backbone interact. energy: -0.775 local terms energy: -116.993882 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -604.060530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.060530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.119832 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.280 local terms energy: -168.493280 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -574.460425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784578 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.121 local terms energy: -151.432526 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -587.960411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085648 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.042 local terms energy: -158.012938 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -581.042294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412614 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.001 local terms energy: -156.646220 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -564.139420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.534427 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.002 local terms energy: -151.106185 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -46.149 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -520.813008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.754696 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -146.721 Base-Backbone interact. energy: 4.489 local terms energy: -134.079446 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -501.144680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.144680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611697 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -132.034 Base-Backbone interact. energy: 3.103 local terms energy: -140.600650 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.876 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -500.129625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.129625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697685 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -124.928 Base-Backbone interact. energy: 4.955 local terms energy: -142.388482 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -487.202291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.202291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.649688 (E_RNA) where: Base-Base interactions energy: -363.893 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.624 local terms energy: -128.132610 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -464.576942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.576942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.255243 (E_RNA) where: Base-Base interactions energy: -347.000 where: short stacking energy: -125.972 Base-Backbone interact. energy: 1.880 local terms energy: -123.136092 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -603.381504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479623 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.041 local terms energy: -173.345912 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -51.397 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -576.455304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.455304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677349 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.591 local terms energy: -160.211970 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -579.997602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.997602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139781 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.000 local terms energy: -156.745074 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -581.298027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678297 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.003 local terms energy: -157.728575 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -48.731 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: 133 Temperature: 1.100000 Total energy: -575.209311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012750 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.004 local terms energy: -159.382660 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.848 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -523.899266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.899266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.425689 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -138.328 Base-Backbone interact. energy: 3.989 local terms energy: -135.701629 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -36.744 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -497.491407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.491407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314570 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.143 local terms energy: -129.208211 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.823 (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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -478.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.283901 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -131.253 Base-Backbone interact. energy: 0.658 local terms energy: -128.496741 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -483.818122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.818122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.659309 (E_RNA) where: Base-Base interactions energy: -352.578 where: short stacking energy: -126.270 Base-Backbone interact. energy: -1.015 local terms energy: -132.338018 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -462.726153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.726153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.952498 (E_RNA) where: Base-Base interactions energy: -349.959 where: short stacking energy: -130.013 Base-Backbone interact. energy: 1.182 local terms energy: -116.175216 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -582.491510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724702 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.193 local terms energy: -160.306884 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -583.083516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.292748 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.240 local terms energy: -157.592068 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -52.098 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: 134 Temperature: 1.000000 Total energy: -586.262249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.925166 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.001 local terms energy: -161.317522 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -579.955708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067516 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.128123 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.112 (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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -580.883673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356376 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.014 local terms energy: -156.975977 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -526.597651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.597651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.760875 (E_RNA) where: Base-Base interactions energy: -394.098 where: short stacking energy: -140.180 Base-Backbone interact. energy: 2.543 local terms energy: -135.206267 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -484.645122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.914340 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.491 local terms energy: -125.591506 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 4.269 (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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -482.335978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.335978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.034283 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -129.095 Base-Backbone interact. energy: -0.025 local terms energy: -136.090622 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -474.575803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.575803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051097 (E_RNA) where: Base-Base interactions energy: -356.745 where: short stacking energy: -132.128 Base-Backbone interact. energy: 6.065 local terms energy: -127.448307 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -474.707958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.707958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.041846 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -129.056 Base-Backbone interact. energy: 1.366 local terms energy: -131.874469 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -585.069989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184462 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.400 local terms energy: -159.472135 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -583.116007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.227679 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.004 local terms energy: -157.078524 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.446 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: 135 Temperature: 1.000000 Total energy: -586.381627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.502865 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.280 local terms energy: -169.843395 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -581.650048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795359 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.240 local terms energy: -159.270632 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -567.158386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.267038 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.000 local terms energy: -146.147182 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -527.466676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226459 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -147.281 Base-Backbone interact. energy: 2.584 local terms energy: -138.103690 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -38.870 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -493.500551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.178397 (E_RNA) where: Base-Base interactions energy: -368.805 where: short stacking energy: -126.071 Base-Backbone interact. energy: 0.134 local terms energy: -125.507464 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -491.930567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.930567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570111 (E_RNA) where: Base-Base interactions energy: -369.287 where: short stacking energy: -131.594 Base-Backbone interact. energy: 2.219 local terms energy: -126.278558 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -482.283471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.283471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.758134 (E_RNA) where: Base-Base interactions energy: -349.877 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.552 local terms energy: -133.328534 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -470.376894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.376894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.472448 (E_RNA) where: Base-Base interactions energy: -356.259 where: short stacking energy: -125.752 Base-Backbone interact. energy: 1.760 local terms energy: -116.973597 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -36.824 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -589.631121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.631121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786118 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.004 local terms energy: -161.680112 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -48.222 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -575.067273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379391 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.273 local terms energy: -152.338883 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -592.678006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.678006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.073625 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -168.523 Base-Backbone interact. energy: 0.111 local terms energy: -160.526297 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -578.886735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.886735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162597 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.280 local terms energy: -163.933679 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -50.603 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: 136 Temperature: 1.100000 Total energy: -530.146333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.402739 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -143.728 Base-Backbone interact. energy: -1.524 local terms energy: -143.935295 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -567.195945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.195945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435102 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.018 local terms energy: -156.163607 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -487.171105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.628536 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -135.572 Base-Backbone interact. energy: -1.041 local terms energy: -120.388960 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -493.116617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.116617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.656682 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -130.154 Base-Backbone interact. energy: 0.667 local terms energy: -130.346407 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -38.771 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: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -490.726200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.726200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221060 (E_RNA) where: Base-Base interactions energy: -365.330 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.103 local terms energy: -126.788469 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -469.835735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.835735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.910822 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.543 local terms energy: -122.295172 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -597.133784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409552 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.003 local terms energy: -169.197145 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -593.109949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.208279 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.095 local terms energy: -164.197347 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -576.774422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979084 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -162.381 Base-Backbone interact. energy: -1.047 local terms energy: -155.689316 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -567.435922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806241 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.002 local terms energy: -150.166836 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -525.303975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.097306 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -141.746 Base-Backbone interact. energy: 7.096 local terms energy: -146.351655 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -569.949365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797640 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.002 local terms energy: -162.018747 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -515.891603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.881284 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.946 local terms energy: -142.251968 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -40.680 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -496.941655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.941655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.563770 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.056 local terms energy: -129.390901 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -474.305771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.305771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.064075 (E_RNA) where: Base-Base interactions energy: -342.733 where: short stacking energy: -123.534 Base-Backbone interact. energy: 1.828 local terms energy: -138.043961 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -467.908865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.908865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.623916 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -126.549 Base-Backbone interact. energy: 0.950 local terms energy: -121.594586 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -601.249158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.249158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417748 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.000 local terms energy: -163.493245 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.488 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -593.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.108204 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.002 local terms energy: -163.545307 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -582.131795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177345 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.575 local terms energy: -153.364721 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -561.412829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889346 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.409 local terms energy: -147.104571 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -45.318 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -565.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230975 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.425 local terms energy: -152.111031 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -529.302011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.302011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.676664 (E_RNA) where: Base-Base interactions energy: -379.415 where: short stacking energy: -140.174 Base-Backbone interact. energy: 0.706 local terms energy: -150.968360 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -498.348510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.348510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.379370 (E_RNA) where: Base-Base interactions energy: -363.302 where: short stacking energy: -131.355 Base-Backbone interact. energy: 0.101 local terms energy: -137.178586 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -507.929403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.929403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.433636 (E_RNA) where: Base-Base interactions energy: -363.578 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.334 local terms energy: -144.521526 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -486.785041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.785041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.037868 (E_RNA) where: Base-Base interactions energy: -352.638 where: short stacking energy: -131.945 Base-Backbone interact. energy: 0.770 local terms energy: -139.170506 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -455.122144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.257900 (E_RNA) where: Base-Base interactions energy: -345.060 where: short stacking energy: -134.960 Base-Backbone interact. energy: 0.804 local terms energy: -117.001739 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 6.136 (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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -594.169373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424423 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.002 local terms energy: -164.687703 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.519 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -596.175523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334014 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.001 local terms energy: -154.549348 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -584.433883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520415 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.000 local terms energy: -162.180451 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -574.869919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311358 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.004 local terms energy: -156.217112 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -563.166320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350388 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.408 local terms energy: -159.038208 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -524.793347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.793347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.388936 (E_RNA) where: Base-Base interactions energy: -385.080 where: short stacking energy: -136.452 Base-Backbone interact. energy: 0.204 local terms energy: -140.512435 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -499.066209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.066209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591981 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -138.398 Base-Backbone interact. energy: 1.433 local terms energy: -128.169019 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -37.096 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -499.602807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.602807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.253018 (E_RNA) where: Base-Base interactions energy: -366.169 where: short stacking energy: -133.445 Base-Backbone interact. energy: 0.132 local terms energy: -136.216592 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -479.620822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.620822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.940784 (E_RNA) where: Base-Base interactions energy: -348.628 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.311 local terms energy: -132.001830 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -472.424401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.424401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.457293 (E_RNA) where: Base-Base interactions energy: -339.254 where: short stacking energy: -125.428 Base-Backbone interact. energy: 0.105 local terms energy: -140.307623 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 7.033 (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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -591.733456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.988878 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -165.342 Base-Backbone interact. energy: 0.737 local terms energy: -160.007383 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.272 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -589.661052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129767 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.000 local terms energy: -156.837437 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -583.768930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.768930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113793 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.083 local terms energy: -153.313297 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -569.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.024200 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.160 local terms energy: -149.624497 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -535.242770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413931 (E_RNA) where: Base-Base interactions energy: -379.245 where: short stacking energy: -144.193 Base-Backbone interact. energy: 0.773 local terms energy: -157.941716 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -552.131323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.239047 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.252 local terms energy: -149.970121 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -492.964581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.964581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.729713 (E_RNA) where: Base-Base interactions energy: -355.388 where: short stacking energy: -125.322 Base-Backbone interact. energy: 0.317 local terms energy: -140.658212 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 2.765 (S_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: 140 Temperature: 1.250000 Total energy: -489.755276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.755276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464217 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -129.730 Base-Backbone interact. energy: 0.376 local terms energy: -118.107803 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -39.032 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -472.549748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.549748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737239 (E_RNA) where: Base-Base interactions energy: -349.549 where: short stacking energy: -127.899 Base-Backbone interact. energy: 1.656 local terms energy: -126.843707 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -466.351578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.351578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.717344 (E_RNA) where: Base-Base interactions energy: -336.983 where: short stacking energy: -120.958 Base-Backbone interact. energy: 0.081 local terms energy: -131.815225 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.723 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -606.089575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228851 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.042 local terms energy: -165.139081 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -586.952832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063419 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.575 local terms energy: -161.644170 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -573.166752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368484 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.002 local terms energy: -153.395145 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.118 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -578.209266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395778 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.000 local terms energy: -151.582798 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.493 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -524.496976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.496976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.043045 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -137.239 Base-Backbone interact. energy: 0.082 local terms energy: -135.237923 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 1.546 (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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -551.396957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.396957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574242 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.159 local terms energy: -155.039084 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.384 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -500.555141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.555141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006641 (E_RNA) where: Base-Base interactions energy: -379.188 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.265 local terms energy: -121.553892 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -498.020687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.293671 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -131.961 Base-Backbone interact. energy: 0.531 local terms energy: -128.559856 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -36.180 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -473.856149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.856149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.666960 (E_RNA) where: Base-Base interactions energy: -355.150 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.660 local terms energy: -121.856161 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -464.829006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.829006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304706 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -130.496 Base-Backbone interact. energy: 0.538 local terms energy: -133.516016 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 5.476 (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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -603.003996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.267490 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.002 local terms energy: -170.713938 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -589.766303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.766303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905036 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.157 local terms energy: -158.293493 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -588.282794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.598758 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.002 local terms energy: -164.645093 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -575.916665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198289 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -160.272 Base-Backbone interact. energy: 1.727 local terms energy: -160.662922 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.659 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: 142 Temperature: 1.100000 Total energy: -560.591277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.591277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986332 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.231 local terms energy: -143.387970 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -42.068 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -521.508640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.508640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668199 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.835 local terms energy: -129.331957 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -495.789941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.789941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.167021 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -130.168 Base-Backbone interact. energy: -1.130 local terms energy: -137.101713 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -38.124 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -493.863450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.863450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.172433 (E_RNA) where: Base-Base interactions energy: -353.310 where: short stacking energy: -124.109 Base-Backbone interact. energy: -1.033 local terms energy: -141.829414 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -497.304197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.304197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.168610 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -133.963 Base-Backbone interact. energy: 3.137 local terms energy: -137.696238 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -469.536671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.536671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.431429 (E_RNA) where: Base-Base interactions energy: -351.866 where: short stacking energy: -130.135 Base-Backbone interact. energy: -0.171 local terms energy: -122.394422 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -588.132262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341407 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.002 local terms energy: -156.576814 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.485 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -597.016385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.016385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294431 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.000 local terms energy: -171.355917 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.208 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -601.476152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851354 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.001 local terms energy: -176.819520 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -49.288 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: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -571.664452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.664452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731281 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.321 local terms energy: -147.616744 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -559.764208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.764208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.113118 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -152.184 Base-Backbone interact. energy: 0.195 local terms energy: -149.143147 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -538.693431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.693431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.132958 (E_RNA) where: Base-Base interactions energy: -398.656 where: short stacking energy: -143.289 Base-Backbone interact. energy: 3.706 local terms energy: -144.183042 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -488.810393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.810393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.827034 (E_RNA) where: Base-Base interactions energy: -350.653 where: short stacking energy: -131.302 Base-Backbone interact. energy: 1.758 local terms energy: -141.931793 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -504.462909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.462909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.113828 (E_RNA) where: Base-Base interactions energy: -382.010 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.785 local terms energy: -122.319534 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -481.277750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.277750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.743661 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.620 local terms energy: -114.323852 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -35.967 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: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -498.817051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.817051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.748252 (E_RNA) where: Base-Base interactions energy: -364.269 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.316 local terms energy: -136.163539 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -592.690499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066194 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.003 local terms energy: -166.789215 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.553 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -583.098889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120746 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.023 local terms energy: -163.288934 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -586.167856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.357594 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.280 local terms energy: -158.854019 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -560.564210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.564210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688042 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -146.515 Base-Backbone interact. energy: -0.368 local terms energy: -155.998182 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.554 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -528.483730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.483730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659488 (E_RNA) where: Base-Base interactions energy: -391.913 where: short stacking energy: -140.581 Base-Backbone interact. energy: 1.292 local terms energy: -139.038447 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.693 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: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -543.804809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.804809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.449367 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.002 local terms energy: -146.686042 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.553 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -504.629050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.629050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.947692 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -139.767 Base-Backbone interact. energy: 0.462 local terms energy: -131.090008 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -483.378901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.378901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.194104 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -130.679 Base-Backbone interact. energy: 0.911 local terms energy: -129.113339 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 1.815 (S_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: -494.382070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.382070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503524 (E_RNA) where: Base-Base interactions energy: -361.070 where: short stacking energy: -129.815 Base-Backbone interact. energy: 0.599 local terms energy: -135.032623 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -473.833279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.481522 (E_RNA) where: Base-Base interactions energy: -355.927 where: short stacking energy: -135.197 Base-Backbone interact. energy: 0.368 local terms energy: -122.640873 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -603.301391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581611 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.280 local terms energy: -165.186107 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -588.295689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478363 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.043 local terms energy: -164.335364 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -578.670905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138689 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.001 local terms energy: -152.651772 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -563.756609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.945998 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.303 local terms energy: -140.971152 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -530.715958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.715958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.444038 (E_RNA) where: Base-Base interactions energy: -387.465 where: short stacking energy: -142.953 Base-Backbone interact. energy: 2.197 local terms energy: -146.176130 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -39.669 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -510.254050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.254050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.481964 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.920 local terms energy: -139.075410 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -539.997694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.469980 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.382 local terms energy: -136.177993 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -493.827280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.827280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446070 (E_RNA) where: Base-Base interactions energy: -357.985 where: short stacking energy: -141.537 Base-Backbone interact. energy: -1.008 local terms energy: -137.452905 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -476.380929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.380929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.879599 (E_RNA) where: Base-Base interactions energy: -351.312 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.256 local terms energy: -127.312160 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -477.073886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.073886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.915556 (E_RNA) where: Base-Base interactions energy: -358.178 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.810 local terms energy: -122.167033 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -596.079318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.079318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357159 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.000 local terms energy: -165.816152 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -592.336982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565681 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -156.288928 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -51.444 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -567.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350731 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.276 local terms energy: -154.502067 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -575.393317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582659 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.127 local terms energy: -154.306298 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -524.669528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.669528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.095914 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -145.218 Base-Backbone interact. energy: 3.307 local terms energy: -140.954345 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -514.268526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.268526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.781616 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -142.688 Base-Backbone interact. energy: 1.023 local terms energy: -130.926903 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -39.206 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -544.767152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.767152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970878 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.026 local terms energy: -138.555114 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -48.843 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -483.522251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.752239 (E_RNA) where: Base-Base interactions energy: -356.336 where: short stacking energy: -130.633 Base-Backbone interact. energy: 3.469 local terms energy: -135.885088 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 5.230 (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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -497.116762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.116762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.556564 (E_RNA) where: Base-Base interactions energy: -368.255 where: short stacking energy: -140.877 Base-Backbone interact. energy: 4.271 local terms energy: -139.572776 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -465.155296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.155296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.753327 (E_RNA) where: Base-Base interactions energy: -348.434 where: short stacking energy: -129.150 Base-Backbone interact. energy: 1.719 local terms energy: -122.038591 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -595.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100084 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.000 local terms energy: -166.918582 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -598.058513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374743 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.001 local terms energy: -176.748707 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -52.634 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -576.819798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139513 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.174 local terms energy: -158.976653 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -574.246737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.387275 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.100 local terms energy: -159.374226 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -529.162515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453799 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -146.798 Base-Backbone interact. energy: 2.672 local terms energy: -141.012594 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -560.742300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.099216 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.003 local terms energy: -147.985463 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -49.216 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: 147 Temperature: 1.200000 Total energy: -493.506180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.506180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.335684 (E_RNA) where: Base-Base interactions energy: -363.650 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.486 local terms energy: -130.199650 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -501.124316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.124316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.967187 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.344 local terms energy: -133.036746 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -473.264706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.264706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.869278 (E_RNA) where: Base-Base interactions energy: -350.611 where: short stacking energy: -128.168 Base-Backbone interact. energy: 1.746 local terms energy: -129.004944 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -462.723069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.723069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.905692 (E_RNA) where: Base-Base interactions energy: -342.546 where: short stacking energy: -128.791 Base-Backbone interact. energy: 0.764 local terms energy: -123.123582 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -590.857836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927591 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.002 local terms energy: -160.203782 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -594.572759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895169 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.005 local terms energy: -169.895835 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.134 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -576.336501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627215 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.280 local terms energy: -151.029404 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -562.300782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.817445 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.443 local terms energy: -155.845125 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -565.136046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.136046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489648 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -165.050 Base-Backbone interact. energy: 1.134 local terms energy: -141.884460 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -508.297062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.297062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.718180 (E_RNA) where: Base-Base interactions energy: -380.866 where: short stacking energy: -135.989 Base-Backbone interact. energy: 3.031 local terms energy: -132.882875 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -525.298861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.298861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.392986 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -142.781 Base-Backbone interact. energy: -1.047 local terms energy: -133.720419 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -481.269310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.269310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.185311 (E_RNA) where: Base-Base interactions energy: -353.637 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.549 local terms energy: -131.000098 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -488.531596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.531596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.642494 (E_RNA) where: Base-Base interactions energy: -359.358 where: short stacking energy: -125.810 Base-Backbone interact. energy: 1.122 local terms energy: -131.406147 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -464.230436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.108652 (E_RNA) where: Base-Base interactions energy: -355.987 where: short stacking energy: -136.884 Base-Backbone interact. energy: 6.380 local terms energy: -119.501475 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -601.215712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.215712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.377714 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.000 local terms energy: -165.785466 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.593 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -582.789997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.789997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.178237 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.577 local terms energy: -164.908514 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.258 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: 149 Temperature: 1.000000 Total energy: -590.234530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255562 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.005 local terms energy: -164.113078 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -579.402914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595849 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.361 local terms energy: -163.933198 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -51.744 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -553.995366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214305 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.225 local terms energy: -144.359245 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -45.553 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -523.363689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494576 (E_RNA) where: Base-Base interactions energy: -389.310 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.592 local terms energy: -133.592559 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -516.003781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.003781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309827 (E_RNA) where: Base-Base interactions energy: -384.856 where: short stacking energy: -135.129 Base-Backbone interact. energy: 1.835 local terms energy: -133.287948 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -480.285275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.285275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.432093 (E_RNA) where: Base-Base interactions energy: -359.333 where: short stacking energy: -128.269 Base-Backbone interact. energy: -0.042 local terms energy: -123.057633 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -486.021793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596700 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -123.138 Base-Backbone interact. energy: 4.848 local terms energy: -145.000897 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -466.286423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.286423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543090 (E_RNA) where: Base-Base interactions energy: -352.271 where: short stacking energy: -125.922 Base-Backbone interact. energy: 2.328 local terms energy: -124.599991 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -601.191192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.333009 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.001 local terms energy: -164.123175 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -47.174 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -590.691336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.243729 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.001 local terms energy: -169.563887 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -48.390 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -582.952638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143666 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.157 local terms energy: -161.082449 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -580.302148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893608 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.001 local terms energy: -166.280339 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.475 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: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -554.449169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.449169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.911225 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.381 local terms energy: -149.594949 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -521.070400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.070400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.450952 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -140.272 Base-Backbone interact. energy: 2.926 local terms energy: -135.236652 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -503.442686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.442686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767393 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -142.785 Base-Backbone interact. energy: 5.764 local terms energy: -127.873441 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -486.824209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.824209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.630490 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.685 local terms energy: -125.533019 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -479.155779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.155779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.773013 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -131.477 Base-Backbone interact. energy: -0.931 local terms energy: -114.608040 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -447.406977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.406977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.089206 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -117.296 Base-Backbone interact. energy: 1.204 local terms energy: -114.748365 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -36.914 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: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -601.751760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.751760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.947126 (E_RNA) where: Base-Base interactions energy: -430.141 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.003 local terms energy: -171.803703 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.034310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.226972 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.004 local terms energy: -161.201604 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.169 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: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -590.346519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644526 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.245 local terms energy: -156.546752 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -561.784188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290276 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.048 local terms energy: -155.453985 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -571.551195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.551195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731877 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -147.909 Base-Backbone interact. energy: 0.159 local terms energy: -162.392206 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -515.667133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.667133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744188 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -136.058 Base-Backbone interact. energy: -1.309 local terms energy: -146.529188 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 2.077 (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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -519.928554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.928554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.108975 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -144.112 Base-Backbone interact. energy: 4.468 local terms energy: -134.374103 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -491.849704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.152885 (E_RNA) where: Base-Base interactions energy: -355.171 where: short stacking energy: -135.244 Base-Backbone interact. energy: 0.330 local terms energy: -140.311728 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -481.068483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.068483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.481614 (E_RNA) where: Base-Base interactions energy: -356.519 where: short stacking energy: -131.491 Base-Backbone interact. energy: 0.539 local terms energy: -130.501521 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 5.413 (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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -473.092706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.092706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.312127 (E_RNA) where: Base-Base interactions energy: -347.739 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.472 local terms energy: -128.100704 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -593.797347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.797347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.237933 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.001 local terms energy: -164.496149 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -586.510265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.798412 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.003 local terms energy: -159.025817 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -588.843485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.051150 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.003 local terms energy: -164.087361 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -558.114390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968314 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -156.378 Base-Backbone interact. energy: 0.963 local terms energy: -149.513630 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.589 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -586.501499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.501499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.722148 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.001 local terms energy: -157.329808 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.053 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -504.099985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.099985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.112462 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -130.809 Base-Backbone interact. energy: -2.252 local terms energy: -132.777982 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -522.872021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.540345 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -141.637 Base-Backbone interact. energy: 0.239 local terms energy: -130.503936 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -42.052 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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -491.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.467801 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -127.512 Base-Backbone interact. energy: -0.345 local terms energy: -125.215068 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -449.177491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.177491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.620070 (E_RNA) where: Base-Base interactions energy: -336.875 where: short stacking energy: -126.226 Base-Backbone interact. energy: -1.965 local terms energy: -119.588424 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -464.472650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.472650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.442689 (E_RNA) where: Base-Base interactions energy: -339.557 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.529 local terms energy: -128.356375 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -588.361806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580330 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.007 local terms energy: -161.184996 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.418 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -582.824945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080390 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.042 local terms energy: -157.832069 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.708 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -576.586604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.077009 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.129 local terms energy: -152.096785 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -573.408874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.408874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809132 (E_RNA) where: Base-Base interactions energy: -418.689 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.119206 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -556.597986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.597986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024056 (E_RNA) where: Base-Base interactions energy: -403.778 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.036 local terms energy: -153.583808 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -521.306053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.306053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679199 (E_RNA) where: Base-Base interactions energy: -384.750 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.017 local terms energy: -137.738024 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -506.041805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.041805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.486761 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -139.829 Base-Backbone interact. energy: 1.065 local terms energy: -138.549292 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -482.034748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.034748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.198404 (E_RNA) where: Base-Base interactions energy: -359.403 where: short stacking energy: -124.243 Base-Backbone interact. energy: -1.117 local terms energy: -122.678012 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -39.648 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -473.648997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.648997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.241326 (E_RNA) where: Base-Base interactions energy: -347.302 where: short stacking energy: -123.818 Base-Backbone interact. energy: 0.588 local terms energy: -127.527450 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -484.159768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.159768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.186091 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.456 local terms energy: -122.553922 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -594.293152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544069 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.006 local terms energy: -171.825673 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -51.670 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -587.355815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.355815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764549 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.000 local terms energy: -161.461749 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -579.471295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626945 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.018 local terms energy: -155.202089 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -588.438854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.438854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.742070 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.747493 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -557.471397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754713 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -154.311 Base-Backbone interact. energy: 0.930 local terms energy: -150.461378 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.451 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: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -523.271090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.271090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.304622 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -142.450 Base-Backbone interact. energy: 3.220 local terms energy: -133.369452 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -504.795079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.795079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.542772 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -137.674 Base-Backbone interact. energy: -0.858 local terms energy: -128.000496 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -491.094731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.094731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.402827 (E_RNA) where: Base-Base interactions energy: -362.103 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.412 local terms energy: -130.887873 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -479.372170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.531217 (E_RNA) where: Base-Base interactions energy: -350.702 where: short stacking energy: -121.898 Base-Backbone interact. energy: -0.446 local terms energy: -129.382617 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -471.122102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.122102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.183319 (E_RNA) where: Base-Base interactions energy: -351.956 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.182 local terms energy: -121.045369 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -600.427713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.427713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783002 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.000 local terms energy: -173.902277 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -583.455429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.620192 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.009 local terms energy: -163.518171 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -584.067568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118696 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.001 local terms energy: -158.750527 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.698 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -568.992831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.147021 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -162.314 Base-Backbone interact. energy: 1.325 local terms energy: -148.270085 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.285 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -574.998842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446964 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -156.569 Base-Backbone interact. energy: 0.774 local terms energy: -160.589998 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.016 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -526.543318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.543318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.711696 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -141.604 Base-Backbone interact. energy: 0.271 local terms energy: -133.475481 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -502.444989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.444989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.156986 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.262 local terms energy: -130.462490 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -503.619743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.619743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.816923 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -142.061 Base-Backbone interact. energy: 2.385 local terms energy: -127.598850 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -38.968 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -490.549467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.549467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070020 (E_RNA) where: Base-Base interactions energy: -372.076 where: short stacking energy: -139.413 Base-Backbone interact. energy: 2.679 local terms energy: -126.673259 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 5.521 (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: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -439.517706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.517706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.939442 (E_RNA) where: Base-Base interactions energy: -311.561 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.494 local terms energy: -129.884185 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -596.010059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.010059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334358 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.281 local terms energy: -164.433517 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -585.948186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178339 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.042 local terms energy: -153.392077 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -52.730 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -581.033875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.033875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146232 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.292 local terms energy: -158.909564 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -571.219194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.219194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476355 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.002 local terms energy: -155.669470 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.064 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -567.555592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014918 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -157.711 Base-Backbone interact. energy: 1.010 local terms energy: -157.665610 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -533.528060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910942 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -146.350 Base-Backbone interact. energy: 0.879 local terms energy: -141.539585 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -507.784090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.784090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.490724 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -133.970 Base-Backbone interact. energy: 0.319 local terms energy: -131.279092 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -512.477408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.477408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.032807 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -142.630 Base-Backbone interact. energy: 1.781 local terms energy: -132.155200 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -465.375648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.375648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.838014 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -119.987 Base-Backbone interact. energy: 4.971 local terms energy: -131.078298 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -433.638064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.638064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.943438 (E_RNA) where: Base-Base interactions energy: -321.054 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.195 local terms energy: -119.939455 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -590.674487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769308 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.303 local terms energy: -159.513259 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -587.778253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005104 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.004 local terms energy: -165.791936 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -581.824308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034585 (E_RNA) where: Base-Base interactions energy: -423.758 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.004 local terms energy: -158.272593 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.349 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: 157 Temperature: 1.050000 Total energy: -569.541017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.541017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901626 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.000 local terms energy: -150.192142 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -45.446 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -562.096620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.557163 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -155.139 Base-Backbone interact. energy: 0.230 local terms energy: -155.743475 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -533.063757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.566741 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -137.094 Base-Backbone interact. energy: 0.970 local terms energy: -150.427607 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -511.662141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.662141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508787 (E_RNA) where: Base-Base interactions energy: -372.603 where: short stacking energy: -131.683 Base-Backbone interact. energy: -1.121 local terms energy: -138.784751 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -38.532 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -480.515156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.515156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.489756 (E_RNA) where: Base-Base interactions energy: -352.495 where: short stacking energy: -125.631 Base-Backbone interact. energy: -0.104 local terms energy: -130.890319 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -39.681 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -481.226993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.226993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.233371 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.621 local terms energy: -128.189853 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -451.693150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.693150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.343549 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -131.128 Base-Backbone interact. energy: 1.238 local terms energy: -122.794870 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -590.058325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288333 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.004 local terms energy: -156.236130 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -592.012686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188662 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.015 local terms energy: -163.939123 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -592.231779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529167 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.211 local terms energy: -156.396922 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -580.461142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.461142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640421 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.003 local terms energy: -155.194846 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -563.006832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.006832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346887 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.001 local terms energy: -160.162726 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -510.532085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.532085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.445662 (E_RNA) where: Base-Base interactions energy: -376.174 where: short stacking energy: -141.390 Base-Backbone interact. energy: 1.057 local terms energy: -136.328845 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -483.791570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.799040 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -131.367 Base-Backbone interact. energy: 3.301 local terms energy: -128.930157 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -506.098684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.098684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.373624 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -137.481 Base-Backbone interact. energy: 1.343 local terms energy: -128.943594 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -40.566 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -471.901165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.901165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.308270 (E_RNA) where: Base-Base interactions energy: -348.728 where: short stacking energy: -122.956 Base-Backbone interact. energy: 0.514 local terms energy: -126.534414 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -449.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.586050 (E_RNA) where: Base-Base interactions energy: -335.131 where: short stacking energy: -114.707 Base-Backbone interact. energy: 2.534 local terms energy: -117.989570 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -37.172 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -583.620206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067278 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -162.705 Base-Backbone interact. energy: 0.059 local terms energy: -156.774479 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -589.192643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480677 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.002 local terms energy: -161.070492 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -591.010800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420102 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.631 local terms energy: -160.981714 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.350 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -569.190805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.190805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396577 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.001 local terms energy: -145.732929 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -575.813967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001253 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.000 local terms energy: -158.792883 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -503.181478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.181478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193931 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -131.824 Base-Backbone interact. energy: 0.543 local terms energy: -137.155504 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -513.631792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.631792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.805017 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -135.005 Base-Backbone interact. energy: 1.031 local terms energy: -124.630118 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -34.735 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -477.885707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.885707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.364473 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.403 local terms energy: -116.833771 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -477.319784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.319784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170997 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -137.565 Base-Backbone interact. energy: -1.825 local terms energy: -119.770462 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -442.951792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.951792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.842485 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -118.408 Base-Backbone interact. energy: 4.215 local terms energy: -120.992761 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -581.162378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433568 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.017 local terms energy: -161.099315 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -584.648134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.648134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804208 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.004 local terms energy: -153.786740 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -582.092496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402664 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.854259 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -566.220270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436048 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.002 local terms energy: -144.825732 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -572.706779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039688 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.290 local terms energy: -163.396923 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -511.589718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.589718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.810019 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.351 local terms energy: -137.485671 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -36.671 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -497.185285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.185285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805780 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -139.194 Base-Backbone interact. energy: 3.865 local terms energy: -122.360031 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -493.769550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.769550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.322283 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.642 local terms energy: -124.834112 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -34.882 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -475.522181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.810054 (E_RNA) where: Base-Base interactions energy: -350.450 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.061 local terms energy: -127.299191 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -479.413742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.413742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.963729 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -125.125 Base-Backbone interact. energy: 0.634 local terms energy: -119.913810 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -39.472 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -588.732807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.732807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891315 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.034 local terms energy: -159.069020 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -582.781796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.024525 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -161.386 Base-Backbone interact. energy: 0.441 local terms energy: -159.018657 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.982 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: 161 Temperature: 1.000000 Total energy: -576.249638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343528 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.042 local terms energy: -160.404149 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -574.514599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707704 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.008 local terms energy: -161.654280 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -576.706910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.706910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289457 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.134 local terms energy: -162.180093 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -507.193357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.193357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.929724 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.831 local terms energy: -130.230754 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 1.736 (S_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: 161 Temperature: 1.200000 Total energy: -489.076546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.076546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915730 (E_RNA) where: Base-Base interactions energy: -365.167 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.277 local terms energy: -132.472446 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -498.782977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.782977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.422191 (E_RNA) where: Base-Base interactions energy: -376.978 where: short stacking energy: -142.124 Base-Backbone interact. energy: -0.369 local terms energy: -125.079560 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -475.823988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.267162 (E_RNA) where: Base-Base interactions energy: -342.935 where: short stacking energy: -122.997 Base-Backbone interact. energy: 1.827 local terms energy: -135.159614 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -469.591363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.591363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.003838 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.309 local terms energy: -114.858779 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -596.514200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648301 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.006 local terms energy: -168.619008 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -581.656014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748495 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.132 local terms energy: -151.359917 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -581.195271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575098 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.005 local terms energy: -159.108080 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -573.777953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835465 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.006 local terms energy: -156.037620 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -568.984289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.127325 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.002 local terms energy: -162.202758 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -500.012879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.012879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.472071 (E_RNA) where: Base-Base interactions energy: -357.265 where: short stacking energy: -131.444 Base-Backbone interact. energy: 2.032 local terms energy: -145.238706 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -38.569 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -498.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.645268 (E_RNA) where: Base-Base interactions energy: -364.490 where: short stacking energy: -131.470 Base-Backbone interact. energy: -1.261 local terms energy: -135.894578 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -491.193963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.294585 (E_RNA) where: Base-Base interactions energy: -363.528 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.206 local terms energy: -131.560741 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -491.959053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.959053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.675602 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.841 local terms energy: -127.776554 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -42.304 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: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -497.160592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.160592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703883 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -138.299 Base-Backbone interact. energy: 1.199 local terms energy: -129.014528 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -595.928371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.928371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188829 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.002 local terms energy: -164.583775 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -583.978035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.978035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303014 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.042 local terms energy: -158.121288 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.262 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -588.776461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917704 (E_RNA) where: Base-Base interactions energy: -431.666 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.004 local terms energy: -157.247601 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -571.404302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089633 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.024 local terms energy: -157.877449 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -567.011083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563376 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.016 local terms energy: -156.035131 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -506.919839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.919839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.964484 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -141.657 Base-Backbone interact. energy: 0.021 local terms energy: -121.436631 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -502.056391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.056391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.378725 (E_RNA) where: Base-Base interactions energy: -356.508 where: short stacking energy: -125.029 Base-Backbone interact. energy: 5.700 local terms energy: -154.227740 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -464.903408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.903408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.776031 (E_RNA) where: Base-Base interactions energy: -335.846 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.334 local terms energy: -130.596320 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -464.521589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.521589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.346852 (E_RNA) where: Base-Base interactions energy: -347.004 where: short stacking energy: -123.480 Base-Backbone interact. energy: 0.372 local terms energy: -118.715060 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -34.911 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -461.813892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.813892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.975503 (E_RNA) where: Base-Base interactions energy: -355.098 where: short stacking energy: -125.376 Base-Backbone interact. energy: 0.575 local terms energy: -108.452462 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -595.376600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.376600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599621 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.003 local terms energy: -171.025975 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -590.867977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.867977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058408 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -168.707 Base-Backbone interact. energy: 0.013 local terms energy: -151.919440 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -573.664737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938591 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.001 local terms energy: -162.770280 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -576.734257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938604 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -149.043921 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -559.636798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802144 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.001 local terms energy: -156.998107 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -510.785282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.785282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334972 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -142.190 Base-Backbone interact. energy: 0.472 local terms energy: -137.491363 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -39.291 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -467.146647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.146647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.567268 (E_RNA) where: Base-Base interactions energy: -343.268 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.012 local terms energy: -126.287212 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -472.197269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.197269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.020803 (E_RNA) where: Base-Base interactions energy: -354.052 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.488 local terms energy: -124.480117 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -451.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.195012 (E_RNA) where: Base-Base interactions energy: -336.288 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.340 local terms energy: -115.566222 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -473.085426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.085426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.225421 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -129.415 Base-Backbone interact. energy: -0.335 local terms energy: -121.559770 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -31.522 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: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -600.529240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824705 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -164.497 Base-Backbone interact. energy: 0.135 local terms energy: -175.831839 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -52.557 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -593.734769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999765 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.001 local terms energy: -168.585354 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -48.571 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -578.244443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.244443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479522 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.002 local terms energy: -158.061826 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.554 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -568.401782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.401782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826880 (E_RNA) where: Base-Base interactions energy: -411.238 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.597 local terms energy: -160.118455 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -568.007675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.624976 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.004 local terms energy: -151.020512 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.109 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -514.205377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.205377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.168601 (E_RNA) where: Base-Base interactions energy: -372.624 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.156 local terms energy: -142.388678 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -38.745 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -504.955121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.955121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.488995 (E_RNA) where: Base-Base interactions energy: -368.951 where: short stacking energy: -140.136 Base-Backbone interact. energy: 0.186 local terms energy: -136.724743 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -37.078 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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -476.499049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.999148 (E_RNA) where: Base-Base interactions energy: -356.564 where: short stacking energy: -126.784 Base-Backbone interact. energy: 0.204 local terms energy: -120.638668 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -36.256 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -479.550996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.550996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.567255 (E_RNA) where: Base-Base interactions energy: -361.906 where: short stacking energy: -126.301 Base-Backbone interact. energy: 1.822 local terms energy: -120.482837 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -458.322506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.322506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641127 (E_RNA) where: Base-Base interactions energy: -347.185 where: short stacking energy: -126.392 Base-Backbone interact. energy: 2.154 local terms energy: -115.610450 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -601.790912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369159 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.122 local terms energy: -174.564740 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -51.364 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -590.016419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316941 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.000 local terms energy: -166.012165 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.360 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -577.973204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.973204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.273551 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.008 local terms energy: -162.893609 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -579.779807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033212 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.001 local terms energy: -156.695616 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -558.634431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.634431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011611 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -160.128 Base-Backbone interact. energy: 0.010 local terms energy: -143.141320 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -511.105055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.105055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.141214 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -139.533 Base-Backbone interact. energy: 4.975 local terms energy: -139.748885 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -506.153629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.153629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907340 (E_RNA) where: Base-Base interactions energy: -380.585 where: short stacking energy: -141.063 Base-Backbone interact. energy: 1.202 local terms energy: -127.524663 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.906 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -469.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.922780 (E_RNA) where: Base-Base interactions energy: -337.558 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.286 local terms energy: -135.079679 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -474.769431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.769431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.110398 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -127.913 Base-Backbone interact. energy: 1.000 local terms energy: -122.487298 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -462.414979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.184454 (E_RNA) where: Base-Base interactions energy: -350.039 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.789 local terms energy: -112.356395 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -34.447 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.250338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500840 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.042 local terms energy: -167.246012 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.465 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -590.380594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553346 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.000 local terms energy: -167.847609 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -587.370725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664077 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -163.259 Base-Backbone interact. energy: 0.337 local terms energy: -161.639150 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -553.206846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.206846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.584651 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.350 local terms energy: -144.503740 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -571.371271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.631398 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.004 local terms energy: -153.467574 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -514.028459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.028459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.887061 (E_RNA) where: Base-Base interactions energy: -380.805 where: short stacking energy: -139.764 Base-Backbone interact. energy: 3.325 local terms energy: -137.406484 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -496.494006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.785053 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -136.970 Base-Backbone interact. energy: 3.576 local terms energy: -131.335380 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 3.291 (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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -503.817772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.817772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.214208 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -134.665 Base-Backbone interact. energy: 3.373 local terms energy: -136.597578 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -473.479988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.479988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.488644 (E_RNA) where: Base-Base interactions energy: -348.564 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.578 local terms energy: -127.347154 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -484.604407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.604407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.601394 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.187 local terms energy: -133.784574 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -592.285087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600877 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.001 local terms energy: -173.082430 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -588.147192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525606 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.002 local terms energy: -163.189718 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -50.531 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: 168 Temperature: 1.000000 Total energy: -572.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.852271 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.002 local terms energy: -152.755413 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.188 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -568.044844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639469 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -162.565 Base-Backbone interact. energy: 0.886 local terms energy: -151.024027 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -566.570251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.570251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119630 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.255 local terms energy: -152.561402 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.096 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -513.084954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.084954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288687 (E_RNA) where: Base-Base interactions energy: -371.468 where: short stacking energy: -131.814 Base-Backbone interact. energy: 0.350 local terms energy: -142.171115 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -488.682066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.682066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.048023 (E_RNA) where: Base-Base interactions energy: -366.936 where: short stacking energy: -130.317 Base-Backbone interact. energy: 1.116 local terms energy: -124.227851 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -487.268026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.268026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.097147 (E_RNA) where: Base-Base interactions energy: -364.233 where: short stacking energy: -133.947 Base-Backbone interact. energy: 0.547 local terms energy: -127.787573 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -478.149043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.149043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498555 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.230 local terms energy: -133.616694 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -481.801469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.801469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.533746 (E_RNA) where: Base-Base interactions energy: -360.751 where: short stacking energy: -128.002 Base-Backbone interact. energy: 2.808 local terms energy: -124.590833 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.367859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488921 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.003 local terms energy: -165.286802 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -595.769860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.769860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.053818 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.000 local terms energy: -154.587234 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -48.090 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -571.609195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.660095 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.053 local terms energy: -157.958717 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.485 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -568.619442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279842 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.024 local terms energy: -157.908618 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -569.088941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.088941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298353 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.010 local terms energy: -144.697551 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.151 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -516.742993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.979890 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.751 local terms energy: -135.702768 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -40.546 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -519.246380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.246380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.061027 (E_RNA) where: Base-Base interactions energy: -380.894 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.335 local terms energy: -141.831704 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -498.088416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.088416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.618228 (E_RNA) where: Base-Base interactions energy: -380.369 where: short stacking energy: -136.254 Base-Backbone interact. energy: 6.894 local terms energy: -125.143176 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -485.477332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.477332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.036078 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -134.954 Base-Backbone interact. energy: 0.710 local terms energy: -121.858263 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -470.478512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.478512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.931143 (E_RNA) where: Base-Base interactions energy: -349.950 where: short stacking energy: -135.489 Base-Backbone interact. energy: 0.514 local terms energy: -123.495280 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -590.419017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735455 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.001 local terms energy: -155.852627 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -598.683793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.683793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004422 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.122 local terms energy: -165.126034 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -52.151 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -579.980359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313253 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.005 local terms energy: -157.269745 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -573.872606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080062 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.035 local terms energy: -155.942114 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -528.360548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.360548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163356 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -142.796 Base-Backbone interact. energy: 1.045 local terms energy: -133.577923 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -39.632 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -555.763478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166228 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.291 local terms energy: -148.970636 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -510.946155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.946155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501748 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -140.728 Base-Backbone interact. energy: 1.997 local terms energy: -123.905544 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -493.044496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.044496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.638489 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -139.862 Base-Backbone interact. energy: 4.677 local terms energy: -122.868468 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -480.823759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.823759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.459941 (E_RNA) where: Base-Base interactions energy: -347.887 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.932 local terms energy: -134.640835 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -476.803960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.803960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.852037 (E_RNA) where: Base-Base interactions energy: -364.175 where: short stacking energy: -129.050 Base-Backbone interact. energy: 0.853 local terms energy: -117.530196 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.744910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850554 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.001 local terms energy: -160.236548 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -587.349715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.576288 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.000 local terms energy: -160.648121 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -590.281178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.281178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522736 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.317 local terms energy: -164.794518 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -572.460236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597912 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.002 local terms energy: -155.211685 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -48.448 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: 171 Temperature: 1.100000 Total energy: -531.377632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.377632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.190945 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -145.718 Base-Backbone interact. energy: 0.894 local terms energy: -142.573940 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -41.678 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: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -563.663450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041532 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.281 local terms energy: -148.503235 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -500.176878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.176878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.659965 (E_RNA) where: Base-Base interactions energy: -370.298 where: short stacking energy: -135.771 Base-Backbone interact. energy: 1.026 local terms energy: -134.388039 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -502.330488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.934491 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -129.374 Base-Backbone interact. energy: 1.657 local terms energy: -137.274395 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -479.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.012697 (E_RNA) where: Base-Base interactions energy: -351.762 where: short stacking energy: -123.388 Base-Backbone interact. energy: 2.306 local terms energy: -131.557063 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -38.594 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: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -464.378618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.378618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.720002 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.489 local terms energy: -119.378062 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -594.713244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.713244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.815991 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -161.268 Base-Backbone interact. energy: 0.353 local terms energy: -165.417148 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -593.138108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.138108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460586 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.123 local terms energy: -160.038579 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.616 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -581.720701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981476 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -161.224 Base-Backbone interact. energy: 1.892 local terms energy: -164.010021 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.761 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: 172 Temperature: 1.050000 Total energy: -578.986412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048195 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.008 local terms energy: -157.439935 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.437 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -570.165206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543125 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.051 local terms energy: -154.932230 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.004 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -523.849621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.849621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.117936 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -140.566 Base-Backbone interact. energy: 0.500 local terms energy: -135.688093 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -41.315 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: 172 Temperature: 1.200000 Total energy: -516.304544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.304544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.430635 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.538 local terms energy: -126.450870 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -491.671802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.671802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388904 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -133.644 Base-Backbone interact. energy: 0.167 local terms energy: -142.170940 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -486.568750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.568750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.396822 (E_RNA) where: Base-Base interactions energy: -358.882 where: short stacking energy: -128.660 Base-Backbone interact. energy: 0.971 local terms energy: -132.485196 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -478.835685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.835685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.144141 (E_RNA) where: Base-Base interactions energy: -350.009 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.268 local terms energy: -131.867131 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -595.776559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.776559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907067 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.005 local terms energy: -167.089318 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -586.318182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546127 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.015 local terms energy: -159.692984 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.770 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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -582.544325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682258 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.002 local terms energy: -164.136448 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -566.996930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.323763 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.045 local terms energy: -149.659231 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -570.959251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.959251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271544 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.003 local terms energy: -155.577339 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -518.198712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.198712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873843 (E_RNA) where: Base-Base interactions energy: -390.488 where: short stacking energy: -142.665 Base-Backbone interact. energy: 7.714 local terms energy: -136.100055 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -521.020496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.020496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.445846 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -142.511 Base-Backbone interact. energy: 1.090 local terms energy: -144.046904 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -43.343 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -502.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.800347 (E_RNA) where: Base-Base interactions energy: -373.342 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.728 local terms energy: -129.730524 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -480.199296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.199296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.477804 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -133.073 Base-Backbone interact. energy: 3.371 local terms energy: -124.448717 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -469.974281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.974281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.720050 (E_RNA) where: Base-Base interactions energy: -340.961 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.910 local terms energy: -131.848796 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -592.041611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137389 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.001 local terms energy: -158.358671 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.964 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -579.511159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697229 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.187 local terms energy: -160.170251 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -50.252 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -579.421871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.421871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606235 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.004 local terms energy: -153.228088 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -576.005520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.005520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548112 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.001 local terms energy: -150.902368 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.930 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: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -526.638002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.638002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.935979 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -137.868 Base-Backbone interact. energy: 0.409 local terms energy: -135.437077 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.528 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -561.083894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.083894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224958 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.069 local terms energy: -149.772681 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -515.820946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.820946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120947 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -141.110 Base-Backbone interact. energy: 1.896 local terms energy: -136.104233 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -506.698877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.698877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830602 (E_RNA) where: Base-Base interactions energy: -372.834 where: short stacking energy: -130.160 Base-Backbone interact. energy: 0.893 local terms energy: -135.889282 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -484.259824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.259824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.140396 (E_RNA) where: Base-Base interactions energy: -356.947 where: short stacking energy: -128.239 Base-Backbone interact. energy: 1.386 local terms energy: -129.579567 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -465.038788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.038788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.380051 (E_RNA) where: Base-Base interactions energy: -336.937 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.755 local terms energy: -134.077079 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -597.111071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.111071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503426 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.004 local terms energy: -163.463053 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -589.187257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279887 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.002 local terms energy: -162.846709 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -578.448680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.448680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564044 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.048 local terms energy: -158.848229 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -580.710678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213173 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.042 local terms energy: -150.003736 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -533.922523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.727145 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -144.759 Base-Backbone interact. energy: 0.188 local terms energy: -143.525080 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -560.198736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708821 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.612 local terms energy: -155.535683 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.088 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: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -526.511548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.425685 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -143.524 Base-Backbone interact. energy: 3.957 local terms energy: -145.102773 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -505.513119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.513119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.528049 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -136.316 Base-Backbone interact. energy: 3.041 local terms energy: -137.210615 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -492.516127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.516127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903808 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -138.781 Base-Backbone interact. energy: 0.460 local terms energy: -126.369358 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -40.967 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -473.626087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.626087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.335876 (E_RNA) where: Base-Base interactions energy: -360.345 where: short stacking energy: -138.517 Base-Backbone interact. energy: 3.762 local terms energy: -119.752074 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -593.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885820 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.001 local terms energy: -156.183395 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -586.634007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664800 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.000 local terms energy: -158.162951 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.257 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.034439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307165 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.001 local terms energy: -160.972333 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.585 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -565.183395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546240 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.063 local terms energy: -146.537948 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -565.123153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.123153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272677 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.001 local terms energy: -155.933414 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -527.328641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.328641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.769102 (E_RNA) where: Base-Base interactions energy: -381.554 where: short stacking energy: -136.607 Base-Backbone interact. energy: 3.471 local terms energy: -149.685602 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -514.776310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.776310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632472 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -146.049 Base-Backbone interact. energy: 1.992 local terms energy: -124.279073 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -508.555553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.555553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.967704 (E_RNA) where: Base-Base interactions energy: -377.171 where: short stacking energy: -136.032 Base-Backbone interact. energy: -1.814 local terms energy: -129.983124 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -37.372 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: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -479.222706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.222706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.826971 (E_RNA) where: Base-Base interactions energy: -340.791 where: short stacking energy: -129.494 Base-Backbone interact. energy: -0.138 local terms energy: -138.897906 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -478.737941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.737941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.250629 (E_RNA) where: Base-Base interactions energy: -361.525 where: short stacking energy: -131.495 Base-Backbone interact. energy: 1.100 local terms energy: -122.826191 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -597.665066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.665066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826731 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.000 local terms energy: -166.320017 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -48.470 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: 177 Temperature: 0.950000 Total energy: -589.006839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.006839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235125 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.413 local terms energy: -157.280685 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.002 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -580.316792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.656354 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.002 local terms energy: -157.121612 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.270 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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -582.841352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182861 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.002 local terms energy: -161.016935 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -50.842 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: 177 Temperature: 1.100000 Total energy: -543.248824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.248824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578963 (E_RNA) where: Base-Base interactions energy: -403.980 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.263 local terms energy: -139.335628 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -528.980632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.980632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.522370 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -135.957 Base-Backbone interact. energy: -0.117 local terms energy: -148.710789 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -41.426 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: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -501.210462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.210462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.334935 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.868 local terms energy: -122.845804 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.773 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -493.852903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.852903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428079 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -139.507 Base-Backbone interact. energy: 3.700 local terms energy: -120.631726 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -489.097251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.097251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.952636 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.270 local terms energy: -123.897913 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.855 (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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -469.355708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.355708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.225884 (E_RNA) where: Base-Base interactions energy: -355.505 where: short stacking energy: -135.359 Base-Backbone interact. energy: 0.374 local terms energy: -120.519634 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -594.056008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385375 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -163.714962 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.691 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -590.176387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395879 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.001 local terms energy: -156.555360 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -586.044528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.044528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271324 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.002 local terms energy: -158.782513 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -572.191966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.191966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.588102 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.009 local terms energy: -156.245538 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.736 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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -538.809401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.809401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973217 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.074 local terms energy: -138.036292 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -44.010 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -526.419439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.419439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.821477 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -138.098 Base-Backbone interact. energy: -1.012 local terms energy: -134.624027 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -501.333754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.333754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839723 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.635 local terms energy: -141.598911 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -496.810218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.810218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.447810 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -140.484 Base-Backbone interact. energy: -1.724 local terms energy: -122.321203 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 4.638 (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: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -483.584758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928340 (E_RNA) where: Base-Base interactions energy: -354.007 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.708 local terms energy: -130.214064 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -37.789 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: 178 Temperature: 1.350000 Total energy: -479.020200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.020200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087471 (E_RNA) where: Base-Base interactions energy: -357.956 where: short stacking energy: -126.877 Base-Backbone interact. energy: 1.047 local terms energy: -124.178470 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 2.067 (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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -596.740239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.740239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873737 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.001 local terms energy: -173.072614 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -27.085 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -584.623564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.623564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843563 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.001 local terms energy: -157.650796 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -578.499666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.499666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819733 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.008 local terms energy: -157.943541 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -567.120768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.280849 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.047 local terms energy: -152.821869 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -49.396 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -557.251537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682566 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.006 local terms energy: -148.076526 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -49.808 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: 179 Temperature: 1.150000 Total energy: -524.390512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.246920 (E_RNA) where: Base-Base interactions energy: -379.654 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.677 local terms energy: -145.916369 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.433 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -522.401400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.401400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534525 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -141.678 Base-Backbone interact. energy: 0.370 local terms energy: -144.884393 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -491.074456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.074456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513861 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -141.227 Base-Backbone interact. energy: 1.808 local terms energy: -132.400821 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -474.860041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.860041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522121 (E_RNA) where: Base-Base interactions energy: -337.424 where: short stacking energy: -116.992 Base-Backbone interact. energy: 0.022 local terms energy: -138.119649 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -469.021472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.021472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.066480 (E_RNA) where: Base-Base interactions energy: -344.426 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.878 local terms energy: -124.762518 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -585.369360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911503 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.009 local terms energy: -164.322005 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -595.061956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.221321 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.000 local terms energy: -168.008053 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -579.546086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.164940 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.007 local terms energy: -155.412596 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -570.170461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.170461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447862 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.020 local terms energy: -162.358746 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -47.167 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -552.680180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.095497 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.009 local terms energy: -144.245150 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -502.096066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.096066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.357582 (E_RNA) where: Base-Base interactions energy: -355.383 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.367 local terms energy: -148.607051 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -511.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.600064 (E_RNA) where: Base-Base interactions energy: -377.718 where: short stacking energy: -139.352 Base-Backbone interact. energy: -1.439 local terms energy: -135.443007 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -504.070564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.070564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.622440 (E_RNA) where: Base-Base interactions energy: -372.351 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.688 local terms energy: -135.582729 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -484.650193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.650193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.702819 (E_RNA) where: Base-Base interactions energy: -356.568 where: short stacking energy: -138.651 Base-Backbone interact. energy: 2.526 local terms energy: -133.660824 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -457.318905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.318905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.433963 (E_RNA) where: Base-Base interactions energy: -341.929 where: short stacking energy: -126.347 Base-Backbone interact. energy: -1.590 local terms energy: -120.914467 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 7.115 (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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -593.973760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.191584 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.003 local terms energy: -169.772932 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -585.629627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993475 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.001 local terms energy: -164.800799 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -586.639623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815310 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.015 local terms energy: -159.601611 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.969 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -571.538226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971170 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.026 local terms energy: -159.678164 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -570.485626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.747315 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.001 local terms energy: -158.522253 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -508.282906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.282906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.529303 (E_RNA) where: Base-Base interactions energy: -378.896 where: short stacking energy: -132.363 Base-Backbone interact. energy: 0.693 local terms energy: -130.325930 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -490.119703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.190166 (E_RNA) where: Base-Base interactions energy: -358.831 where: short stacking energy: -132.676 Base-Backbone interact. energy: -0.323 local terms energy: -133.035549 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -502.168627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851589 (E_RNA) where: Base-Base interactions energy: -365.474 where: short stacking energy: -141.328 Base-Backbone interact. energy: 0.739 local terms energy: -138.116531 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -41.568 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -489.552626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.552626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.619799 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.087 local terms energy: -120.862559 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -477.034877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.034877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.822426 (E_RNA) where: Base-Base interactions energy: -348.573 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.472 local terms energy: -129.777046 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -598.967129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.967129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260979 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.002 local terms energy: -159.659104 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -578.498815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.498815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939969 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.004 local terms energy: -154.103600 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -581.733395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104506 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.003 local terms energy: -162.076783 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -580.891708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.389507 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.043 local terms energy: -158.677337 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -557.367717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.085299 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.424 local terms energy: -142.162459 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.770589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.770589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.427419 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -143.046 Base-Backbone interact. energy: 3.685 local terms energy: -141.653047 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -42.063 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -520.996565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.713070 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -146.387 Base-Backbone interact. energy: 7.254 local terms energy: -144.519907 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -482.841315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.841315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743056 (E_RNA) where: Base-Base interactions energy: -347.584 where: short stacking energy: -126.415 Base-Backbone interact. energy: -0.146 local terms energy: -137.013048 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -502.936413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.936413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.377618 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -144.019 Base-Backbone interact. energy: 5.740 local terms energy: -120.519708 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -39.128 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -436.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.634529 (E_RNA) where: Base-Base interactions energy: -324.436 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.344 local terms energy: -116.696828 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -591.966163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279672 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.009 local terms energy: -162.840641 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -586.279317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.279317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479280 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -158.190984 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -577.363118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726911 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.021 local terms energy: -155.433870 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -49.591 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: 183 Temperature: 1.050000 Total energy: -571.185529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333903 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.042 local terms energy: -151.300051 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -560.237420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366304 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.059 local terms energy: -150.614652 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -528.552205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.552205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269425 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -145.061 Base-Backbone interact. energy: -1.197 local terms energy: -140.842522 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.865 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -510.596372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.596372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.361121 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -133.744 Base-Backbone interact. energy: 2.557 local terms energy: -145.526370 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -492.102160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.102160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.414115 (E_RNA) where: Base-Base interactions energy: -360.909 where: short stacking energy: -138.778 Base-Backbone interact. energy: 0.536 local terms energy: -133.041509 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -39.390 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: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -497.484021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.484021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884472 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.969 local terms energy: -127.893059 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -438.632258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.632258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.198343 (E_RNA) where: Base-Base interactions energy: -322.345 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.183 local terms energy: -122.192995 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -584.296983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532497 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.157 local terms energy: -155.892246 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -592.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338481 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.042 local terms energy: -162.757748 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.922 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -587.099590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.424521 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.002 local terms energy: -164.242266 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -576.964281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485653 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.157 local terms energy: -161.914339 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.358 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -567.347212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509761 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.010 local terms energy: -153.346084 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -523.837186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168621 (E_RNA) where: Base-Base interactions energy: -387.135 where: short stacking energy: -141.991 Base-Backbone interact. energy: 4.148 local terms energy: -141.181824 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -40.857 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -510.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.932115 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -142.614 Base-Backbone interact. energy: 0.381 local terms energy: -134.745368 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 1.718 (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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -502.221577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.221577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.813922 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.604 local terms energy: -133.804283 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -491.749734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.749734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.398233 (E_RNA) where: Base-Base interactions energy: -371.078 where: short stacking energy: -132.396 Base-Backbone interact. energy: 5.813 local terms energy: -127.133272 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -35.443 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -434.445920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.445920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.924116 (E_RNA) where: Base-Base interactions energy: -321.793 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.167 local terms energy: -115.963601 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -592.245491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.245491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426470 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.000 local terms energy: -161.283652 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.209 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -590.991604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171696 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.000 local terms energy: -166.056851 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -585.397567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665196 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.002 local terms energy: -151.577137 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -578.509664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.363319 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.002 local terms energy: -155.647185 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -576.153845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.153845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336509 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.001 local terms energy: -153.602029 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.158 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -523.603721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.603721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.885541 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -148.300 Base-Backbone interact. energy: 7.199 local terms energy: -141.516628 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -501.225999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.225999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.259285 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -138.061 Base-Backbone interact. energy: 1.719 local terms energy: -138.431114 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -506.118688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.118688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031994 (E_RNA) where: Base-Base interactions energy: -361.168 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.336 local terms energy: -147.528192 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -504.783664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.783664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.860867 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -123.732 Base-Backbone interact. energy: -1.120 local terms energy: -142.971503 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -41.777 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -444.875231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.875231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.437350 (E_RNA) where: Base-Base interactions energy: -323.266 where: short stacking energy: -111.395 Base-Backbone interact. energy: 1.066 local terms energy: -123.236768 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -33.180 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -596.818414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998789 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.280 local terms energy: -170.250026 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -586.262006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.757002 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -156.285701 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -585.209225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.209225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491286 (E_RNA) where: Base-Base interactions energy: -429.600 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.123 local terms energy: -155.768268 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -583.616204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.667926 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.157 local terms energy: -164.237064 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -569.043536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.795947 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.002 local terms energy: -155.821742 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -524.256079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.256079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.679843 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -145.781 Base-Backbone interact. energy: -1.279 local terms energy: -139.234929 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 1.424 (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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -492.718125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.718125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.281980 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.796 local terms energy: -122.782548 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -33.732 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -487.801340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.801340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185866 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -130.324 Base-Backbone interact. energy: 2.024 local terms energy: -131.566026 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 1.385 (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: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -485.735476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.735476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474294 (E_RNA) where: Base-Base interactions energy: -357.239 where: short stacking energy: -125.600 Base-Backbone interact. energy: 1.178 local terms energy: -130.413270 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -37.172 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: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -434.679887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.679887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.426436 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -122.066 Base-Backbone interact. energy: 3.064 local terms energy: -119.540642 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 5.747 (S_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: 187 Temperature: 0.900000 Total energy: -585.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.162099 (E_RNA) where: Base-Base interactions energy: -430.519 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.004 local terms energy: -155.639113 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -586.469296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.669965 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.006 local terms energy: -162.633696 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -578.124099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.124099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.302092 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.000 local terms energy: -152.660291 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -577.318514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885929 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.006 local terms energy: -146.697947 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -564.545569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781146 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.796 local terms energy: -147.902872 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -513.285860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.755955 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -145.357 Base-Backbone interact. energy: 1.126 local terms energy: -132.383424 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -40.318 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -495.961121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.961121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.488929 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -135.966 Base-Backbone interact. energy: -1.141 local terms energy: -129.115797 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -493.090084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.129599 (E_RNA) where: Base-Base interactions energy: -351.552 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.931 local terms energy: -142.646434 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -470.613086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.613086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840767 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -130.999 Base-Backbone interact. energy: -0.062 local terms energy: -119.746260 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -447.857724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.857724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.783678 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -119.425 Base-Backbone interact. energy: 1.993 local terms energy: -123.849728 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -596.667592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728071 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.881682 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -47.443 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -597.476517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599229 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.001 local terms energy: -166.228984 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -583.460381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589238 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.000 local terms energy: -155.469373 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -50.034 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -562.561455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.561455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.853164 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.002 local terms energy: -151.067976 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -522.145567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.145567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.382644 (E_RNA) where: Base-Base interactions energy: -383.077 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.317 local terms energy: -138.987978 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -554.665320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.665320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072572 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.016 local terms energy: -142.012331 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -503.703107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.637103 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -141.760 Base-Backbone interact. energy: 1.372 local terms energy: -118.503774 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -485.212426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.212426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.118436 (E_RNA) where: Base-Base interactions energy: -352.385 where: short stacking energy: -136.443 Base-Backbone interact. energy: -1.570 local terms energy: -136.163803 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -476.047273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.047273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.105591 (E_RNA) where: Base-Base interactions energy: -343.727 where: short stacking energy: -118.371 Base-Backbone interact. energy: -0.520 local terms energy: -133.857922 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -473.659513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.659513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.538014 (E_RNA) where: Base-Base interactions energy: -358.681 where: short stacking energy: -138.397 Base-Backbone interact. energy: 0.319 local terms energy: -117.176215 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -39.161 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -594.722137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966272 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.000 local terms energy: -166.273434 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -588.122843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322062 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.000 local terms energy: -166.193759 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -583.842935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152972 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -163.741 Base-Backbone interact. energy: 0.699 local terms energy: -157.677331 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -565.420543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.420543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684093 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.239 local terms energy: -154.924733 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -545.968350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.968350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500087 (E_RNA) where: Base-Base interactions energy: -397.339 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.745 local terms energy: -148.416244 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -560.559114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.559114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845149 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.042 local terms energy: -154.744086 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.488 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -498.234060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.182513 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.351 local terms energy: -115.372889 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.520 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -488.303495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.303495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465925 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.180 local terms energy: -129.740021 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -482.711925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.711925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.104121 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -118.638 Base-Backbone interact. energy: -0.354 local terms energy: -125.004052 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -452.624218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.624218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.032948 (E_RNA) where: Base-Base interactions energy: -328.944 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.011 local terms energy: -126.078075 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -602.320318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508814 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.047 local terms energy: -177.412768 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -592.388438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.388438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525790 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.001 local terms energy: -162.863070 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -573.802606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.989311 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.008 local terms energy: -161.218382 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -570.960761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.330568 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.002 local terms energy: -153.287814 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -567.181526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.181526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.473492 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.001 local terms energy: -151.543835 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.352 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -517.262481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.262481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451310 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.562 local terms energy: -144.821619 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -512.265996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.265996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.519670 (E_RNA) where: Base-Base interactions energy: -387.998 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.464 local terms energy: -124.057825 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -36.263 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -493.824198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.824198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.668446 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -127.723 Base-Backbone interact. energy: 0.338 local terms energy: -125.677109 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -474.267923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.267923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.818694 (E_RNA) where: Base-Base interactions energy: -343.490 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.197 local terms energy: -135.131645 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -446.670020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.670020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.733676 (E_RNA) where: Base-Base interactions energy: -339.757 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.014 local terms energy: -111.962658 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -595.209844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521506 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.123 local terms energy: -161.220744 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -49.427 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -597.810422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964781 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.486 local terms energy: -173.965336 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.802 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -579.867343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349412 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.001 local terms energy: -164.587809 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.592 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -581.039756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.039756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361290 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.001 local terms energy: -160.501861 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.939 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -564.546388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760807 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.003 local terms energy: -153.042851 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -502.573208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.573208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.429776 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.128 local terms energy: -141.375641 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 6.857 (S_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: 191 Temperature: 1.200000 Total energy: -512.315113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.145020 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -139.809 Base-Backbone interact. energy: 0.257 local terms energy: -136.425657 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -493.878314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.444945 (E_RNA) where: Base-Base interactions energy: -362.690 where: short stacking energy: -137.919 Base-Backbone interact. energy: 0.918 local terms energy: -133.673441 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -474.249110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.249110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677736 (E_RNA) where: Base-Base interactions energy: -355.294 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.329 local terms energy: -124.054188 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 5.429 (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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -478.340622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.340622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.062320 (E_RNA) where: Base-Base interactions energy: -353.285 where: short stacking energy: -139.217 Base-Backbone interact. energy: 1.725 local terms energy: -129.501780 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -602.835099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145017 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.002 local terms energy: -167.248358 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -53.148 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: 192 Temperature: 0.950000 Total energy: -588.054192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352506 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.014 local terms energy: -160.169129 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.955 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -582.010090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214326 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.882630 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -571.523451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.687054 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.015 local terms energy: -156.000933 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.211 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -567.463624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.026602 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.171 local terms energy: -152.193487 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -509.872255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.385761 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.279 local terms energy: -137.380625 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -42.178 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -532.981799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.981799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408269 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -145.079 Base-Backbone interact. energy: 0.511 local terms energy: -146.305020 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -44.099 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -510.468373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.468373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.713297 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.205 local terms energy: -137.776269 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -528.843870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093290 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.288 local terms energy: -140.090689 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -466.345720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.345720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.639335 (E_RNA) where: Base-Base interactions energy: -336.285 where: short stacking energy: -125.204 Base-Backbone interact. energy: 0.452 local terms energy: -134.806061 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -33.894 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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -602.969355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.969355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066094 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.000 local terms energy: -167.162911 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.253 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -594.496958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.496958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832988 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.005 local terms energy: -163.621280 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -52.551 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: 193 Temperature: 1.000000 Total energy: -579.505103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711644 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.000 local terms energy: -162.706792 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -46.392 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: 193 Temperature: 1.050000 Total energy: -576.965311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285063 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.006 local terms energy: -152.791995 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -572.221188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600565 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.001 local terms energy: -161.633568 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -528.005012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.005012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836797 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -146.786 Base-Backbone interact. energy: 4.564 local terms energy: -141.512039 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -533.504836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.420196 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.166 local terms energy: -146.311624 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -539.263186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.263186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818947 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -153.755 Base-Backbone interact. energy: 0.064 local terms energy: -136.751805 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -48.190 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: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -494.836973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.553546 (E_RNA) where: Base-Base interactions energy: -357.201 where: short stacking energy: -130.058 Base-Backbone interact. energy: 0.168 local terms energy: -139.520186 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 1.717 (S_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: 193 Temperature: 1.350000 Total energy: -464.066113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.066113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.482191 (E_RNA) where: Base-Base interactions energy: -350.865 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.311 local terms energy: -122.305861 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -600.902676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.013056 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.001 local terms energy: -168.020908 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -588.434080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649295 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.003 local terms energy: -162.482030 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -578.772724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003111 (E_RNA) where: Base-Base interactions energy: -419.541 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.240 local terms energy: -159.222692 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.576 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -570.051194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568987 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.123 local terms energy: -153.733246 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -579.597830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.597830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284971 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.002 local terms energy: -154.064466 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -507.879699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.879699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.581237 (E_RNA) where: Base-Base interactions energy: -373.332 where: short stacking energy: -138.372 Base-Backbone interact. energy: -2.158 local terms energy: -135.091603 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 2.702 (S_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: 194 Temperature: 1.200000 Total energy: -547.654091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.654091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.976834 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.016 local terms energy: -148.300936 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.323 (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: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -508.652252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.034222 (E_RNA) where: Base-Base interactions energy: -370.269 where: short stacking energy: -135.131 Base-Backbone interact. energy: 0.886 local terms energy: -139.650937 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -485.821639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.821639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.286118 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -137.245 Base-Backbone interact. energy: 1.134 local terms energy: -135.138961 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 3.464 (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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -492.294714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.294714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.972067 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -129.998 Base-Backbone interact. energy: 3.334 local terms energy: -117.454295 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -598.814710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244971 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.157 local terms energy: -163.625101 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -597.659356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925392 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.042 local terms energy: -159.539395 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -580.093749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.093749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288809 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.003 local terms energy: -167.112907 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.554 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: 195 Temperature: 1.050000 Total energy: -577.988939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201680 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.001 local terms energy: -159.628674 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -566.530763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994405 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.010 local terms energy: -151.587432 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -515.389109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.001796 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -140.347 Base-Backbone interact. energy: 1.432 local terms energy: -129.494746 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -555.474660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738822 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.003 local terms energy: -142.908834 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -48.923 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -511.882787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.332570 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.208 local terms energy: -140.975324 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -499.886072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.886072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581006 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -138.176 Base-Backbone interact. energy: 2.790 local terms energy: -125.669541 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -480.027615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.027615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965743 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.642 local terms energy: -122.325963 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -603.557075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.697926 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.122 local terms energy: -170.310474 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -52.420 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -595.218922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.218922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336424 (E_RNA) where: Base-Base interactions energy: -428.438 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.001 local terms energy: -166.897173 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.740 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.467356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.467356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590241 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.000 local terms energy: -154.758339 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -572.592209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752221 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.218 local terms energy: -151.426371 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -47.846 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.609951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104174 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.012 local terms energy: -155.663639 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.633 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: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -521.305629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.305629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.747653 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -138.383 Base-Backbone interact. energy: -1.051 local terms energy: -131.312546 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -542.297134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.297134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.406522 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.001 local terms energy: -145.425068 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -503.933961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.933961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.043899 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -138.917 Base-Backbone interact. energy: 0.497 local terms energy: -133.734846 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -488.019215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.019215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538490 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -126.648 Base-Backbone interact. energy: 1.365 local terms energy: -123.921670 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -476.729485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.729485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.516230 (E_RNA) where: Base-Base interactions energy: -359.687 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.417 local terms energy: -118.413034 where: bonds (distance) C4'-P energy: -8.507 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -606.738660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.738660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.900331 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.000 local terms energy: -167.400400 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -603.813896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.119374 (E_RNA) where: Base-Base interactions energy: -431.651 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.241 local terms energy: -172.227573 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -53.385 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -583.652062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413187 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.001 local terms energy: -156.774558 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.018 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -576.089812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484946 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -159.197881 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.407 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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -561.882621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206040 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.000 local terms energy: -154.249644 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -553.461561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878312 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.002 local terms energy: -146.953909 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -516.050300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.050300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.878596 (E_RNA) where: Base-Base interactions energy: -383.110 where: short stacking energy: -139.044 Base-Backbone interact. energy: 0.065 local terms energy: -133.833667 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -493.536882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.536882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.452409 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -137.312 Base-Backbone interact. energy: 0.415 local terms energy: -124.532546 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -36.184 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -482.778937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.778937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.416037 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -133.959 Base-Backbone interact. energy: 3.749 local terms energy: -122.544274 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -462.851675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.851675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.067442 (E_RNA) where: Base-Base interactions energy: -344.247 where: short stacking energy: -124.709 Base-Backbone interact. energy: 0.632 local terms energy: -123.848805 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -594.426131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636409 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.002 local terms energy: -158.881793 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -593.776819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915285 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.002 local terms energy: -164.085220 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -580.131910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381706 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.280 local terms energy: -159.684497 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.410 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -582.555900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654947 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.043 local terms energy: -158.212188 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.970 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -555.554981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709968 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.004 local terms energy: -150.395509 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -560.859840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.859840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999737 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.003 local terms energy: -153.454253 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -504.904679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.904679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215469 (E_RNA) where: Base-Base interactions energy: -360.718 where: short stacking energy: -131.398 Base-Backbone interact. energy: 3.654 local terms energy: -149.151918 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -467.326840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.326840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362563 (E_RNA) where: Base-Base interactions energy: -345.098 where: short stacking energy: -128.687 Base-Backbone interact. energy: 0.926 local terms energy: -126.190575 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -478.635078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.635078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.087873 (E_RNA) where: Base-Base interactions energy: -359.453 where: short stacking energy: -132.054 Base-Backbone interact. energy: 2.945 local terms energy: -123.234909 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -467.395254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.395254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.770529 (E_RNA) where: Base-Base interactions energy: -351.049 where: short stacking energy: -135.518 Base-Backbone interact. energy: -1.569 local terms energy: -116.152629 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -35.419 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -597.343920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617122 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.002 local terms energy: -169.860714 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -586.457992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841884 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.003 local terms energy: -164.846596 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -576.585292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914671 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.103 local terms energy: -161.811411 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.902 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: 199 Temperature: 1.050000 Total energy: -581.477330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.477330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605207 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.003 local terms energy: -162.758552 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.905 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -552.511659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924345 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.089 local terms energy: -144.764512 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -552.423365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810082 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.001 local terms energy: -142.598939 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -525.845866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831392 (E_RNA) where: Base-Base interactions energy: -377.582 where: short stacking energy: -133.281 Base-Backbone interact. energy: 1.395 local terms energy: -150.644994 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -511.378164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.378164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.908843 (E_RNA) where: Base-Base interactions energy: -373.956 where: short stacking energy: -137.411 Base-Backbone interact. energy: 0.006 local terms energy: -138.609232 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.531 (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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -471.588876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.588876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.941606 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -140.708 Base-Backbone interact. energy: 1.898 local terms energy: -116.104006 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -480.838482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.838482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.438978 (E_RNA) where: Base-Base interactions energy: -347.393 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.892 local terms energy: -138.153071 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 5.600 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -597.323754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570572 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.001 local terms energy: -163.646801 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -588.761512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795960 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.008 local terms energy: -156.949161 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -574.518453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.518453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589078 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.006 local terms energy: -155.423257 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -580.890191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255136 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.000 local terms energy: -162.562195 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -572.868547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375386 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.003 local terms energy: -160.371902 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -551.292542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640577 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.002 local terms energy: -132.639818 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -511.088791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.088791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.801185 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -138.753 Base-Backbone interact. energy: 2.159 local terms energy: -135.477515 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -491.692648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.692648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.698708 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -131.270 Base-Backbone interact. energy: 0.252 local terms energy: -124.597767 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -36.946 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -500.635758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.635758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.516262 (E_RNA) where: Base-Base interactions energy: -377.365 where: short stacking energy: -142.646 Base-Backbone interact. energy: 0.443 local terms energy: -124.593842 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -453.894812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.894812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.787423 (E_RNA) where: Base-Base interactions energy: -335.804 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.110 local terms energy: -118.873126 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.674 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -594.451122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029030 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.004 local terms energy: -160.552034 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -50.021 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -582.994710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108290 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.017 local terms energy: -161.528466 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -47.373 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -573.641168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801352 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.001 local terms energy: -152.986448 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.160 (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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -587.012820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212454 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.001 local terms energy: -159.080259 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.636 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -564.369807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.135437 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.001 local terms energy: -153.510337 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -555.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015336 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.003 local terms energy: -147.610753 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.145 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -514.419371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.419371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.371826 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -133.614 Base-Backbone interact. energy: 3.302 local terms energy: -142.365656 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -493.275062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.297242 (E_RNA) where: Base-Base interactions energy: -353.524 where: short stacking energy: -129.844 Base-Backbone interact. energy: -1.033 local terms energy: -142.740168 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -505.581653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.581653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565072 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.385 local terms energy: -129.943707 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -444.569311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.569311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.725926 (E_RNA) where: Base-Base interactions energy: -330.756 where: short stacking energy: -119.142 Base-Backbone interact. energy: -0.635 local terms energy: -115.335624 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -590.597443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.048259 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.064 local terms energy: -166.585169 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -578.070452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720455 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.238 local terms energy: -158.031757 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -579.318976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741123 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.000 local terms energy: -157.966481 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -580.628710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991569 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.002 local terms energy: -157.297220 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -569.014789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496341 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.001 local terms energy: -161.872685 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -568.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025364 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.002 local terms energy: -151.656901 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -512.534175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.534175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770238 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -141.085 Base-Backbone interact. energy: 0.216 local terms energy: -127.733096 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -490.476936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.476936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569505 (E_RNA) where: Base-Base interactions energy: -365.377 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.071 local terms energy: -128.121182 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -471.370279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.370279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.046628 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -133.477 Base-Backbone interact. energy: 2.226 local terms energy: -118.723208 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -471.363470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.363470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.746221 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.310 local terms energy: -122.402759 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -600.262866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532678 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.045 local terms energy: -170.264446 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -51.012 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: 203 Temperature: 0.950000 Total energy: -591.755373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154001 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.001 local terms energy: -167.313669 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -566.618949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071391 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.011 local terms energy: -157.642301 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -567.997963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.208895 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.003 local terms energy: -154.634323 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -571.396201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.396201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715632 (E_RNA) where: Base-Base interactions energy: -416.296 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.050 local terms energy: -155.369271 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -562.800375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173979 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.004 local terms energy: -150.117245 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.717 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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -515.249378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.249378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.918418 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.024 local terms energy: -139.692474 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.669 (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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -501.269513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.269513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.988185 (E_RNA) where: Base-Base interactions energy: -380.302 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.997 local terms energy: -120.689682 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -35.988 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -492.902609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.902609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.099723 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -139.018 Base-Backbone interact. energy: 1.466 local terms energy: -130.937327 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -485.367104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.367104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.405444 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -136.830 Base-Backbone interact. energy: -0.148 local terms energy: -107.717387 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -2.778 tors. eta vs tors. theta energy: -38.061 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -592.527129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653093 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.000 local terms energy: -169.042643 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.866 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: 204 Temperature: 0.950000 Total energy: -593.280458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373805 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.033 local terms energy: -162.595212 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.207 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -575.160477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.160477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466843 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.165 local terms energy: -155.226329 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.463 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: 204 Temperature: 1.050000 Total energy: -570.323365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.323365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422239 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.001 local terms energy: -152.775095 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.422 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -566.209325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311180 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.676 local terms energy: -159.551657 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -549.682850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.398360 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.469 local terms energy: -144.523670 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -521.187931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.187931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208955 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -144.959 Base-Backbone interact. energy: 3.265 local terms energy: -134.549600 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -492.560460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.560460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.541031 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -134.960 Base-Backbone interact. energy: 0.963 local terms energy: -124.505346 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -512.101456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.101456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.785279 (E_RNA) where: Base-Base interactions energy: -371.270 where: short stacking energy: -137.877 Base-Backbone interact. energy: 0.567 local terms energy: -142.082000 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -470.968605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.968605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.823467 (E_RNA) where: Base-Base interactions energy: -340.056 where: short stacking energy: -122.380 Base-Backbone interact. energy: -0.181 local terms energy: -132.586150 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 1.855 (S_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: 205 Temperature: 0.900000 Total energy: -595.438487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610494 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -164.082096 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.716904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020267 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.000 local terms energy: -153.110025 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -578.412936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747876 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.003 local terms energy: -154.560262 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -577.961250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048026 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.043 local terms energy: -156.446150 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.670 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -563.547235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743456 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.283 local terms energy: -146.808934 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -556.673375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.869823 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.010 local terms energy: -140.698706 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -509.621208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.890448 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.418 local terms energy: -131.773202 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -40.178 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -494.274158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.274158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.031295 (E_RNA) where: Base-Base interactions energy: -366.140 where: short stacking energy: -141.221 Base-Backbone interact. energy: 0.802 local terms energy: -129.830728 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -491.005768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.005768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602329 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.102 local terms energy: -123.920352 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -10.335 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -40.770 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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -460.386390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.386390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.926346 (E_RNA) where: Base-Base interactions energy: -337.901 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.017 local terms energy: -125.008090 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -599.491478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.691260 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -167.394217 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -589.929039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.929039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097886 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.001 local terms energy: -168.320504 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -52.465 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -579.727398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.727398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842787 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.239 local terms energy: -156.395620 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -570.229671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.229671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583073 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.001 local terms energy: -152.788465 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -573.089519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.089519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328695 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.001 local terms energy: -153.042208 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -560.187412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348715 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.012 local terms energy: -148.628164 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -531.372141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.372141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744146 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -142.609 Base-Backbone interact. energy: 0.620 local terms energy: -142.546796 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -44.356 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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -499.136110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.136110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892990 (E_RNA) where: Base-Base interactions energy: -357.297 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.528 local terms energy: -143.068394 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -497.678641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.678641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.489353 (E_RNA) where: Base-Base interactions energy: -367.211 where: short stacking energy: -134.106 Base-Backbone interact. energy: 1.122 local terms energy: -132.399860 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -39.864 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -468.142947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.142947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.577378 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -117.906 Base-Backbone interact. energy: 4.025 local terms energy: -126.568032 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -599.477310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532376 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.002 local terms energy: -162.997498 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -593.064764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772150 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.000 local terms energy: -166.433226 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -582.027785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293319 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.148 local terms energy: -156.997122 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -576.449364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.449364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547075 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.002 local terms energy: -154.638751 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -565.067556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316937 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.002 local terms energy: -154.393573 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -563.290641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400233 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.006 local terms energy: -136.837248 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -516.444665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.899844 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -142.494 Base-Backbone interact. energy: 3.277 local terms energy: -129.748293 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -493.514667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.514667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802222 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -137.038 Base-Backbone interact. energy: 1.371 local terms energy: -131.000774 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 3.288 (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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -489.982447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.168248 (E_RNA) where: Base-Base interactions energy: -364.083 where: short stacking energy: -137.953 Base-Backbone interact. energy: 3.537 local terms energy: -132.622271 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -450.177671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.177671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.333022 (E_RNA) where: Base-Base interactions energy: -332.720 where: short stacking energy: -118.112 Base-Backbone interact. energy: -0.709 local terms energy: -120.903966 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -595.627331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763636 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.000 local terms energy: -162.017546 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.796 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: 208 Temperature: 0.950000 Total energy: -584.333220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612530 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.055 local terms energy: -158.976674 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -581.085749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123440 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.003 local terms energy: -150.076996 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -574.429166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.429166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607775 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.006 local terms energy: -157.443866 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -567.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226202 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.419374 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -561.220495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333323 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.011 local terms energy: -151.019127 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -514.943580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.943580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.166048 (E_RNA) where: Base-Base interactions energy: -378.677 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.192 local terms energy: -138.089197 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -489.397620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.397620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.438008 (E_RNA) where: Base-Base interactions energy: -367.287 where: short stacking energy: -133.599 Base-Backbone interact. energy: 1.645 local terms energy: -126.108311 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 2.040 (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: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -495.960210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.960210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.892133 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -142.590 Base-Backbone interact. energy: 0.345 local terms energy: -125.539136 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -39.530 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: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -477.876697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.876697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.328049 (E_RNA) where: Base-Base interactions energy: -355.502 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.374 local terms energy: -123.451772 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -602.848992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.032782 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.001 local terms energy: -170.941130 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -596.250592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.250592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637246 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.000 local terms energy: -163.182265 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -578.272929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796354 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.001 local terms energy: -159.646926 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -577.857259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045000 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.001 local terms energy: -163.811687 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -569.732467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010809 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.001 local terms energy: -149.806002 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.204 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -561.582534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.329482 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.004 local terms energy: -149.151820 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.747 (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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -526.803147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.803147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.347392 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.040 local terms energy: -146.290415 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -41.015 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -505.655660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.655660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.651657 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -130.481 Base-Backbone interact. energy: 2.590 local terms energy: -141.965085 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -487.881090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.881090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.687134 (E_RNA) where: Base-Base interactions energy: -365.904 where: short stacking energy: -128.422 Base-Backbone interact. energy: -0.501 local terms energy: -122.281411 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -471.724818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.724818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051340 (E_RNA) where: Base-Base interactions energy: -359.343 where: short stacking energy: -138.503 Base-Backbone interact. energy: 0.207 local terms energy: -113.915854 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -36.920 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -595.427351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639984 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -161.074724 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.993 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -585.272198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.429847 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.084 local terms energy: -156.143489 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.446 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: 210 Temperature: 1.000000 Total energy: -582.082509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506474 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.011 local terms energy: -164.275170 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -575.150110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380397 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.002 local terms energy: -156.261739 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.332 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -567.700221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.700221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882463 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.001 local terms energy: -142.746970 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -563.625023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.820997 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -153.944 Base-Backbone interact. energy: 0.159 local terms energy: -150.954573 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -514.750633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.750633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429164 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.868 local terms energy: -127.216106 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -525.169443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.169443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.644087 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.003 local terms energy: -141.884270 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -491.743601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.743601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380300 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -139.026 Base-Backbone interact. energy: 2.154 local terms energy: -123.805135 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -443.039292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.039292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.394760 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -117.848 Base-Backbone interact. energy: -0.508 local terms energy: -126.282454 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 5.355 (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: 211 Temperature: 0.900000 Total energy: -603.088952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286053 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.122 local terms energy: -166.921077 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.722 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -584.681782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083831 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.173 local terms energy: -167.433297 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.183 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -581.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021876 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.005 local terms energy: -154.326487 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -576.857991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149704 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.002 local terms energy: -160.934884 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -571.443578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927728 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.001 local terms energy: -156.611536 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -571.589070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.662186 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.045 local terms energy: -164.575471 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -525.719057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.526040 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -139.905 Base-Backbone interact. energy: 0.155 local terms energy: -141.147884 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -38.206 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -495.322818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.322818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.253031 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -136.586 Base-Backbone interact. energy: 0.833 local terms energy: -129.030263 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -507.604619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.604619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.146243 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.850 local terms energy: -134.069111 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -462.752826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.563654 (E_RNA) where: Base-Base interactions energy: -337.906 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.731 local terms energy: -125.926680 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -36.405 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -596.144537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353915 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.003 local terms energy: -167.545451 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.285 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -585.243923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480290 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.043 local terms energy: -162.643023 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -579.529355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657216 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.001 local terms energy: -158.577838 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -583.489543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846542 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.008 local terms energy: -158.798790 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -569.637884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811891 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.635 local terms energy: -159.066660 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.604 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -554.696937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.696937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897027 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.233 local terms energy: -159.833205 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -503.808555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.847589 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -146.051 Base-Backbone interact. energy: 4.335 local terms energy: -124.235295 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -502.622407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.622407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.617431 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.256 local terms energy: -134.839125 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -41.324 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -476.665950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.665950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131188 (E_RNA) where: Base-Base interactions energy: -354.058 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.031 local terms energy: -125.041583 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -511.550723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.550723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.492833 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -147.157 Base-Backbone interact. energy: 1.040 local terms energy: -127.842671 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -48.503 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -594.059082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110313 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.000 local terms energy: -169.841047 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.658 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -594.339422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.608024 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.000 local terms energy: -164.188073 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -583.175829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420869 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.021 local terms energy: -164.570192 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.970 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -568.534975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024918 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.211 local terms energy: -157.436879 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -577.150724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.307465 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.001 local terms energy: -154.269804 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -557.528787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.995936 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.001 local terms energy: -140.651473 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.107 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -516.606297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.606297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.951310 (E_RNA) where: Base-Base interactions energy: -386.433 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.794 local terms energy: -129.724748 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -517.202737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.202737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.107975 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -142.595 Base-Backbone interact. energy: 0.952 local terms energy: -141.284726 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -491.819785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.819785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701278 (E_RNA) where: Base-Base interactions energy: -357.457 where: short stacking energy: -136.068 Base-Backbone interact. energy: 1.439 local terms energy: -138.683300 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -533.439265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725547 (E_RNA) where: Base-Base interactions energy: -385.208 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.003 local terms energy: -148.514055 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -595.252193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.559296 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.413 local terms energy: -160.930196 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.945 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: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -593.968560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296080 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.001 local terms energy: -162.614977 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.080 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -584.474033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698799 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.002 local terms energy: -156.317868 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.411 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -576.212443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349613 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.015 local terms energy: -151.788972 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.268 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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -573.654401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773773 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.004 local terms energy: -150.878908 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.308 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -569.998733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159909 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.006 local terms energy: -157.896190 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -507.972006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.972006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.931807 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -133.599 Base-Backbone interact. energy: 0.757 local terms energy: -145.087097 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -492.894339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.894339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.612056 (E_RNA) where: Base-Base interactions energy: -368.761 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.721 local terms energy: -124.129808 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -543.870528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.400247 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.413 local terms energy: -155.406274 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -46.704 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -470.020490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.020490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.760725 (E_RNA) where: Base-Base interactions energy: -351.992 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.181 local terms energy: -119.587547 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -596.550270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.550270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659732 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.002 local terms energy: -163.429853 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -596.311173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588214 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -165.956327 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -585.596564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.596564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788489 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -152.548801 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -578.404662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.404662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506233 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.005 local terms energy: -158.600917 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.222 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -565.358987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545097 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.004 local terms energy: -149.004335 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -570.833723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280531 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.148 local terms energy: -162.678751 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -505.126997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.126997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.740059 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.258 local terms energy: -152.125444 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -42.441 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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -544.290894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.290894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716523 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.004 local terms energy: -147.845664 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -493.869309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.869309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.020884 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.961 local terms energy: -124.647883 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -480.456963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.456963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.577608 (E_RNA) where: Base-Base interactions energy: -362.900 where: short stacking energy: -132.779 Base-Backbone interact. energy: 2.360 local terms energy: -121.037801 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -598.951430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252350 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.002 local terms energy: -168.268722 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.288 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: 216 Temperature: 0.950000 Total energy: -595.570388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015658 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.002 local terms energy: -169.037162 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -587.360935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508219 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.002 local terms energy: -163.080302 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.702 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -576.598789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.779117 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.001 local terms energy: -153.174362 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.053 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: 216 Temperature: 1.100000 Total energy: -572.715906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251672 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.002 local terms energy: -157.165363 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -563.989927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.989927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538503 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.056 local terms energy: -158.159706 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -560.695920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873822 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.000 local terms energy: -156.251264 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.931 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -503.742862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.742862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.600804 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -132.299 Base-Backbone interact. energy: 1.118 local terms energy: -130.970140 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -39.817 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -487.360439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.360439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681792 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -124.813 Base-Backbone interact. energy: 0.426 local terms energy: -133.074925 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -36.066 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -493.876606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.302088 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -134.358 Base-Backbone interact. energy: 1.444 local terms energy: -126.406416 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -596.082803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.082803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339605 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.280 local terms energy: -165.457692 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.461 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: 217 Temperature: 0.950000 Total energy: -580.427697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.427697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628470 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.293 local terms energy: -162.315789 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -582.120485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791674 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.002 local terms energy: -166.199774 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -570.547543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.547543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590582 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -152.771925 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -577.013646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330401 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.001 local terms energy: -158.886886 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -569.393451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881787 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.013 local terms energy: -154.893838 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -563.718589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.023445 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.004 local terms energy: -146.061306 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.006 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -491.828074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.828074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.162930 (E_RNA) where: Base-Base interactions energy: -355.302 where: short stacking energy: -123.596 Base-Backbone interact. energy: -0.371 local terms energy: -140.489589 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -474.381319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.381319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253160 (E_RNA) where: Base-Base interactions energy: -356.493 where: short stacking energy: -126.074 Base-Backbone interact. energy: 4.979 local terms energy: -127.738723 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -38.420 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -492.276442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.276442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.872443 (E_RNA) where: Base-Base interactions energy: -377.133 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.764 local terms energy: -114.975627 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -6.476 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -38.042 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.569948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.569948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610349 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.000 local terms energy: -168.242298 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -587.899533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459627 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.001 local terms energy: -161.239976 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.293 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -577.849396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.849396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.269538 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.291 local terms energy: -151.997893 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.817 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -580.669110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.113069 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.003 local terms energy: -166.887139 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -567.958886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.958886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415133 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.002 local terms energy: -153.426726 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.537 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: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -568.731975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858916 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.005 local terms energy: -156.482724 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -551.573703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.733676 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.281 local terms energy: -143.655985 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -503.924663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.924663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.029665 (E_RNA) where: Base-Base interactions energy: -370.950 where: short stacking energy: -133.705 Base-Backbone interact. energy: 3.067 local terms energy: -137.146752 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -465.679179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.679179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.188745 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -133.952 Base-Backbone interact. energy: 1.697 local terms energy: -106.369917 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.659 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -458.982219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.982219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344460 (E_RNA) where: Base-Base interactions energy: -331.407 where: short stacking energy: -125.831 Base-Backbone interact. energy: 1.651 local terms energy: -134.588268 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -603.562698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.562698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809484 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.001 local terms energy: -165.246198 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -50.781 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -592.646396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019494 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.122 local terms energy: -163.884244 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -48.893 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -586.830226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175307 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.001 local terms energy: -156.737150 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -579.422528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619669 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.043 local terms energy: -159.374302 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.875 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: 219 Temperature: 1.100000 Total energy: -570.828023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.040076 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.001 local terms energy: -166.196102 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -571.224390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.623346 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.008 local terms energy: -151.303375 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.116 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -562.970456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383492 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.001 local terms energy: -154.351599 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -477.394267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.394267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.178163 (E_RNA) where: Base-Base interactions energy: -356.147 where: short stacking energy: -128.459 Base-Backbone interact. energy: 2.024 local terms energy: -127.055917 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -507.833851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.833851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183075 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -136.026 Base-Backbone interact. energy: -2.012 local terms energy: -130.138272 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -38.773 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -457.226503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.226503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.736320 (E_RNA) where: Base-Base interactions energy: -333.339 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.113 local terms energy: -125.284522 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -600.933170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101324 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.730185 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -592.360199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701857 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.002 local terms energy: -160.056837 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -582.991594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289598 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.028 local terms energy: -151.213819 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -575.909375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288745 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.003 local terms energy: -158.077107 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.862 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -562.686980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866870 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.000 local terms energy: -150.585542 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -49.592 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -555.375868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492965 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.001 local terms energy: -149.685037 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.684 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: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -558.299919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.299919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463995 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.007 local terms energy: -149.215453 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.615 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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -488.289123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.547491 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.225 local terms energy: -116.292460 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -481.716055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.716055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.587956 (E_RNA) where: Base-Base interactions energy: -353.113 where: short stacking energy: -126.511 Base-Backbone interact. energy: -0.889 local terms energy: -128.585971 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -37.645 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -463.518318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.518318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.546735 (E_RNA) where: Base-Base interactions energy: -339.593 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.058 local terms energy: -125.895893 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.490181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614206 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.001 local terms energy: -174.036336 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -587.408894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.408894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.716818 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.008 local terms energy: -157.636511 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -587.279440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680929 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.005 local terms energy: -156.899991 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -575.113031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672153 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.002 local terms energy: -147.960583 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -50.010 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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -567.827683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.827683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.969468 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.082 local terms energy: -148.417580 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -560.982333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508771 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.036 local terms energy: -146.625054 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.299 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: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -552.257546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683361 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.001 local terms energy: -152.803574 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -502.384274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.384274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.178383 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -133.570 Base-Backbone interact. energy: -0.278 local terms energy: -143.348683 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -471.055032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.978945 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -124.848 Base-Backbone interact. energy: 0.025 local terms energy: -123.709090 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -468.811997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.811997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.931493 (E_RNA) where: Base-Base interactions energy: -348.496 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.494 local terms energy: -123.940905 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -604.351295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.414010 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.000 local terms energy: -173.138452 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -591.419670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.419670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607496 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.004 local terms energy: -165.176447 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -588.552031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186278 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.001 local terms energy: -163.489782 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.705 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -577.169152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275312 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.019 local terms energy: -158.352373 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.580 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -569.276060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457131 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.003 local terms energy: -144.551047 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -561.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437743 (E_RNA) where: Base-Base interactions energy: -413.230 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.003 local terms energy: -148.205322 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -556.576578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.576578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.016858 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.002 local terms energy: -147.613047 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -490.279103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.279103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.855636 (E_RNA) where: Base-Base interactions energy: -368.936 where: short stacking energy: -136.300 Base-Backbone interact. energy: 0.198 local terms energy: -129.117778 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -486.414388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.414388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.514191 (E_RNA) where: Base-Base interactions energy: -350.223 where: short stacking energy: -134.150 Base-Backbone interact. energy: 2.334 local terms energy: -140.625010 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -446.527678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.527678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.227224 (E_RNA) where: Base-Base interactions energy: -334.953 where: short stacking energy: -121.377 Base-Backbone interact. energy: 0.272 local terms energy: -117.545899 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -598.986297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.986297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176674 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.002 local terms energy: -162.582847 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.515 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -587.896530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.393660 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.005 local terms energy: -166.135364 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -586.267971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.836963 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.001 local terms energy: -156.364561 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.676 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -574.681818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914646 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -150.592904 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.697 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -562.834765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.834765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026754 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.001 local terms energy: -152.905461 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -48.810 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -565.748164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356153 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.003 local terms energy: -148.786556 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -546.665123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.001250 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.000 local terms energy: -138.381956 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -486.429238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.429238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.371057 (E_RNA) where: Base-Base interactions energy: -359.532 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.029 local terms energy: -129.810317 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -34.753 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -494.186825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.186825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.289805 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -130.872 Base-Backbone interact. energy: -1.338 local terms energy: -124.380542 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.239 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -480.158518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.158518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.218626 (E_RNA) where: Base-Base interactions energy: -355.061 where: short stacking energy: -129.508 Base-Backbone interact. energy: 0.528 local terms energy: -127.686066 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.419881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575170 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.538 local terms energy: -169.921695 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -51.699 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: 224 Temperature: 0.950000 Total energy: -593.670007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.670007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834591 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.006 local terms energy: -161.440940 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -581.804302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.205869 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.001 local terms energy: -150.972306 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -577.317568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566570 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.000 local terms energy: -151.182059 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -48.884 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -556.845027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233463 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.043 local terms energy: -141.692002 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -562.210311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.210311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327546 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.002 local terms energy: -154.750777 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.473 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: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -541.791414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.791414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.103406 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.002 local terms energy: -136.367303 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -47.126 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -474.583933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.583933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.337510 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -121.999 Base-Backbone interact. energy: -0.749 local terms energy: -125.519980 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -481.109106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.109106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414078 (E_RNA) where: Base-Base interactions energy: -345.682 where: short stacking energy: -127.475 Base-Backbone interact. energy: -1.039 local terms energy: -135.693165 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -488.914071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.680897 (E_RNA) where: Base-Base interactions energy: -362.849 where: short stacking energy: -129.705 Base-Backbone interact. energy: 0.674 local terms energy: -127.506550 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.530 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: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -600.124437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525028 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.008 local terms energy: -175.919897 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -596.849091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.849091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017902 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.000 local terms energy: -158.646320 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.771 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -584.619196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.619196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970654 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.001 local terms energy: -161.261132 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.691 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -578.553336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832954 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.000 local terms energy: -161.993569 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -561.739436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947048 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.001 local terms energy: -144.689202 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -563.251358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.251358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410421 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.003 local terms energy: -148.865092 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -540.755560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.755560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369224 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.004 local terms energy: -133.880659 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -482.125420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.125420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946820 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -134.760 Base-Backbone interact. energy: -0.563 local terms energy: -125.614172 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -475.482615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.482615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.739636 (E_RNA) where: Base-Base interactions energy: -355.191 where: short stacking energy: -131.200 Base-Backbone interact. energy: -0.777 local terms energy: -121.771500 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -473.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745900 (E_RNA) where: Base-Base interactions energy: -349.179 where: short stacking energy: -127.130 Base-Backbone interact. energy: -0.030 local terms energy: -128.537087 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -590.311527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510388 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.124 local terms energy: -168.726801 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -590.495748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688537 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.049 local terms energy: -157.666650 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.525 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.763576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222280 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.001 local terms energy: -169.736506 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -587.678521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945636 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.004 local terms energy: -163.064759 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -49.086 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -583.747444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.747444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950309 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.404217 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -555.432204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548536 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.008 local terms energy: -147.149398 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -541.320470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.762801 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.001 local terms energy: -145.913170 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -490.579196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.579196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.577429 (E_RNA) where: Base-Base interactions energy: -360.643 where: short stacking energy: -128.247 Base-Backbone interact. energy: 5.763 local terms energy: -136.733044 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -468.843162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.843162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.756151 (E_RNA) where: Base-Base interactions energy: -345.325 where: short stacking energy: -121.835 Base-Backbone interact. energy: 1.004 local terms energy: -125.434952 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -458.771976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.771976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.946542 (E_RNA) where: Base-Base interactions energy: -336.298 where: short stacking energy: -122.024 Base-Backbone interact. energy: 1.581 local terms energy: -127.229572 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 3.175 (S_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: 227 Temperature: 0.900000 Total energy: -594.587218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.587218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772604 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.122 local terms energy: -163.585792 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.316 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -582.087577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.087577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.304827 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.001 local terms energy: -157.395897 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -588.212427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471868 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.048 local terms energy: -158.491487 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -584.981904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287066 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.046 local terms energy: -155.556877 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.153 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -574.400787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623617 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.002 local terms energy: -155.340289 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -45.578 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -571.748956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.748956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974639 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.002 local terms energy: -150.433751 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -524.573415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.573415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.266238 (E_RNA) where: Base-Base interactions energy: -394.497 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.039 local terms energy: -130.730655 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -45.375 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -490.981398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.981398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.412740 (E_RNA) where: Base-Base interactions energy: -360.432 where: short stacking energy: -134.055 Base-Backbone interact. energy: 1.359 local terms energy: -133.339874 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -39.668 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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -486.387625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.383174 (E_RNA) where: Base-Base interactions energy: -346.676 where: short stacking energy: -123.830 Base-Backbone interact. energy: 1.566 local terms energy: -142.272987 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -411.065979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.065979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.064644 (E_RNA) where: Base-Base interactions energy: -310.408 where: short stacking energy: -118.454 Base-Backbone interact. energy: 1.626 local terms energy: -110.282305 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -592.970525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.970525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098496 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.003 local terms energy: -168.524273 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -589.951190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.243352 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.003 local terms energy: -164.319843 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -585.025818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102287 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.006 local terms energy: -156.794372 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -579.958988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.958988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338967 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.003 local terms energy: -158.161989 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.803 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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -562.868193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.868193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140325 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -149.720 Base-Backbone interact. energy: 0.087 local terms energy: -160.038150 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -562.525698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187209 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.001 local terms energy: -145.959239 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -519.695675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.695675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.873215 (E_RNA) where: Base-Base interactions energy: -387.306 where: short stacking energy: -145.310 Base-Backbone interact. energy: 0.708 local terms energy: -133.275693 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -47.358 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -482.143861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.143861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.210054 (E_RNA) where: Base-Base interactions energy: -356.163 where: short stacking energy: -138.318 Base-Backbone interact. energy: 0.044 local terms energy: -128.091269 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -479.229774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.229774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.343608 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -125.166 Base-Backbone interact. energy: 2.731 local terms energy: -131.173659 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -479.077911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.077911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435047 (E_RNA) where: Base-Base interactions energy: -354.310 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.137 local terms energy: -127.987217 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 3.357 (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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.767339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.767339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.945151 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.043 local terms energy: -169.071663 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -52.303 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -588.009218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.251034 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.001 local terms energy: -169.050148 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -568.318837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.318837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613563 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.001 local terms energy: -156.069983 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -581.691273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.691273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113505 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.004 local terms energy: -160.655081 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.434 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -567.990859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.313983 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.001 local terms energy: -152.150162 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -544.763856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.763856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.276315 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.018 local terms energy: -138.373057 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -567.924670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.924670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355528 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.002 local terms energy: -155.849204 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.143 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: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -505.221097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.984222 (E_RNA) where: Base-Base interactions energy: -367.703 where: short stacking energy: -129.191 Base-Backbone interact. energy: 1.582 local terms energy: -139.862923 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -478.734658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.734658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.181838 (E_RNA) where: Base-Base interactions energy: -354.768 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.485 local terms energy: -125.928788 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 2.447 (S_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: 229 Temperature: 1.350000 Total energy: -475.310809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.310809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170201 (E_RNA) where: Base-Base interactions energy: -357.325 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.247 local terms energy: -121.598706 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -601.859270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165179 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -169.144111 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -584.953628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521806 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.998256 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.910 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: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -574.147370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494409 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -153.628094 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -578.209213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.545989 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.005 local terms energy: -157.903796 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.206 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -569.732270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972067 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.004 local terms energy: -160.051680 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -48.446 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -553.689205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330842 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.006 local terms energy: -140.416927 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -565.630040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.630040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918860 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.001 local terms energy: -149.299139 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -509.542909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.187071 (E_RNA) where: Base-Base interactions energy: -379.188 where: short stacking energy: -143.414 Base-Backbone interact. energy: 2.777 local terms energy: -133.776519 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -38.473 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -463.272258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.272258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.863989 (E_RNA) where: Base-Base interactions energy: -358.738 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.066 local terms energy: -107.060032 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -468.899807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792789 (E_RNA) where: Base-Base interactions energy: -340.480 where: short stacking energy: -123.911 Base-Backbone interact. energy: -0.162 local terms energy: -131.150455 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -596.402714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424724 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -160.711441 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -576.874853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505166 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.017 local terms energy: -162.735412 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -579.064395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404174 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -149.966 Base-Backbone interact. energy: 2.548 local terms energy: -167.892542 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -582.162582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508677 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.003 local terms energy: -153.212339 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -50.563 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -569.689136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.083544 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.009 local terms energy: -156.470848 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -555.525173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.970440 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.001 local terms energy: -143.890857 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -48.026 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -553.692799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.253511 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.001 local terms energy: -153.084820 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -514.955060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.573702 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.544 local terms energy: -138.262563 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -466.641751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.641751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.832157 (E_RNA) where: Base-Base interactions energy: -338.353 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.019 local terms energy: -130.460543 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -461.071188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.071188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.053730 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.708 local terms energy: -132.078812 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 3.983 (S_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: 232 Temperature: 0.900000 Total energy: -597.849999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.030684 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.290 local terms energy: -172.830512 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -53.084 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -592.286343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434599 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.247 local terms energy: -159.882301 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -577.227183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.733426 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.001 local terms energy: -158.821828 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -48.742 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: 232 Temperature: 1.050000 Total energy: -574.380560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.380560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685429 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.002 local terms energy: -152.044605 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -577.121780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.359467 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -158.125029 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -564.628159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.628159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683107 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.042 local terms energy: -150.046471 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -546.733424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.103690 (E_RNA) where: Base-Base interactions energy: -402.730 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.122 local terms energy: -145.073031 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -492.646292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.646292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.265538 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -126.917 Base-Backbone interact. energy: 0.518 local terms energy: -131.908821 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -474.223656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.223656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.988141 (E_RNA) where: Base-Base interactions energy: -351.162 where: short stacking energy: -129.896 Base-Backbone interact. energy: 0.695 local terms energy: -125.521439 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -465.621556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.621556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.176014 (E_RNA) where: Base-Base interactions energy: -345.170 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.241 local terms energy: -125.765142 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -593.034862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164998 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.007 local terms energy: -160.948554 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -596.558695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.879181 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.001 local terms energy: -167.033690 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -579.356684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641279 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.001 local terms energy: -159.937161 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -567.500465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652456 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.002 local terms energy: -145.044411 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -579.518081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.518081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791786 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.001 local terms energy: -168.234447 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -552.771829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.771829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446642 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.002 local terms energy: -153.775517 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -567.009362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255377 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.003 local terms energy: -151.804219 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.933 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: 233 Temperature: 1.250000 Total energy: -495.567443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.567443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011393 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -132.347 Base-Backbone interact. energy: 0.333 local terms energy: -138.277589 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -485.183262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.183262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.675964 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.193 local terms energy: -135.156635 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -485.782632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.782632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386303 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.206 local terms energy: -135.904593 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -37.512 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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -595.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.694136 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.001 local terms energy: -168.582963 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -588.611304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870046 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.003 local terms energy: -167.876746 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -572.810180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122553 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.003 local terms energy: -154.609240 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.566 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -581.798850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083139 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.000 local terms energy: -160.048847 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -567.717782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839590 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.002 local terms energy: -154.412325 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.396 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: 234 Temperature: 1.150000 Total energy: -552.029681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161084 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.042 local terms energy: -150.858204 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -560.944113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.944113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516701 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.000 local terms energy: -152.965749 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.777 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -474.846584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.846584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.433091 (E_RNA) where: Base-Base interactions energy: -354.875 where: short stacking energy: -137.842 Base-Backbone interact. energy: 1.027 local terms energy: -126.584753 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 5.587 (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: 234 Temperature: 1.300000 Total energy: -495.569028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.569028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.191681 (E_RNA) where: Base-Base interactions energy: -372.948 where: short stacking energy: -140.043 Base-Backbone interact. energy: 0.224 local terms energy: -124.249648 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -472.885862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.666192 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.221 local terms energy: -122.337065 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -601.421270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.421270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.582741 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.002 local terms energy: -160.525312 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -585.089766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320475 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.002 local terms energy: -157.429008 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -591.463741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.502535 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.001 local terms energy: -160.232331 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -564.606707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285800 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.576 local terms energy: -152.523470 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -561.676205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944924 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.004 local terms energy: -151.048536 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -48.798 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -559.729250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.729250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294403 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.014 local terms energy: -144.547161 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -551.815382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.803982 (E_RNA) where: Base-Base interactions energy: -405.222 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.001 local terms energy: -147.581195 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -47.756 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -503.338369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.338369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.733356 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.128 local terms energy: -126.796648 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -36.329 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -464.033596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.033596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.024766 (E_RNA) where: Base-Base interactions energy: -355.725 where: short stacking energy: -130.467 Base-Backbone interact. energy: 1.080 local terms energy: -114.379511 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -435.944276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.944276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.120831 (E_RNA) where: Base-Base interactions energy: -328.363 where: short stacking energy: -123.306 Base-Backbone interact. energy: 1.314 local terms energy: -111.072173 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -594.925906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248130 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.007 local terms energy: -168.823028 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.844 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -586.524917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147915 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.003 local terms energy: -167.129857 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.377 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -575.214900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320415 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.024 local terms energy: -152.384036 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -572.561526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.561526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979168 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.413 local terms energy: -156.522622 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -570.563917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768803 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.000 local terms energy: -149.180803 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -50.281 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: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -554.464402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.464402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082814 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.043 local terms energy: -141.846271 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -560.968363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.218136 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.013 local terms energy: -155.743410 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.197 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -495.798417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.798417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.669281 (E_RNA) where: Base-Base interactions energy: -368.058 where: short stacking energy: -140.591 Base-Backbone interact. energy: 1.673 local terms energy: -132.283821 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -476.608769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.575025 (E_RNA) where: Base-Base interactions energy: -356.436 where: short stacking energy: -135.581 Base-Backbone interact. energy: 0.229 local terms energy: -122.367783 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -419.842073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.842073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.231725 (E_RNA) where: Base-Base interactions energy: -313.891 where: short stacking energy: -114.237 Base-Backbone interact. energy: 1.446 local terms energy: -112.786805 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.520798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.744373 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.000 local terms energy: -162.407542 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -51.111 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -585.807579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.807579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894140 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.001 local terms energy: -154.001799 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -582.533770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866558 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.002 local terms energy: -162.769581 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -578.295954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.295954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386964 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.001 local terms energy: -162.270205 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -51.956 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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -574.092493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367816 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.033594 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.207 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: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -560.129146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407361 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.486 local terms energy: -155.588428 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -555.780808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.131229 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.006 local terms energy: -145.495625 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -47.789 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -507.152654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.152654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.664661 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -141.041 Base-Backbone interact. energy: 6.702 local terms energy: -133.243385 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -36.726 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -473.402869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.402869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.433800 (E_RNA) where: Base-Base interactions energy: -347.490 where: short stacking energy: -131.966 Base-Backbone interact. energy: 1.345 local terms energy: -131.288636 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -412.877355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.877355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.414683 (E_RNA) where: Base-Base interactions energy: -306.733 where: short stacking energy: -115.192 Base-Backbone interact. energy: 4.250 local terms energy: -117.605373 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -591.298450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618738 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.239 local terms energy: -161.457053 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -584.062254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310616 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.000 local terms energy: -156.318270 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -589.778326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162558 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -160.004127 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -52.458 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -582.982470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126029 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.042 local terms energy: -162.308568 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -571.549246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.745488 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.006 local terms energy: -158.594310 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -566.048466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.374247 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.003 local terms energy: -155.061356 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -545.912884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.589187 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.008 local terms energy: -144.414547 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -47.058 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -485.147872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.147872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467053 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.137 local terms energy: -129.927416 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 3.319 (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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -431.981576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.981576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.799167 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -108.982 Base-Backbone interact. energy: -0.953 local terms energy: -123.349853 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -450.049210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.049210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.775545 (E_RNA) where: Base-Base interactions energy: -325.440 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.184 local terms energy: -129.151176 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -588.826445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050073 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.002 local terms energy: -156.016453 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.774 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: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -596.976809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292094 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.041 local terms energy: -164.742598 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.663 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -573.735131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826051 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.000 local terms energy: -151.189823 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -581.308048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489099 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.001 local terms energy: -154.205075 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.006 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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -556.836932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.836932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000707 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.001 local terms energy: -144.476634 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.495 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -564.589196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.589196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833735 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.331 local terms energy: -153.988932 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.690 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -558.389424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.590633 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.004 local terms energy: -153.387151 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -479.949258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.949258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821620 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.856 local terms energy: -124.879638 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -428.430694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.430694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.698077 (E_RNA) where: Base-Base interactions energy: -312.329 where: short stacking energy: -106.117 Base-Backbone interact. energy: 0.366 local terms energy: -119.734504 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -455.565281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.565281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.923434 (E_RNA) where: Base-Base interactions energy: -337.401 where: short stacking energy: -126.558 Base-Backbone interact. energy: -0.482 local terms energy: -121.040109 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -31.739 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -599.094768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188136 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.004 local terms energy: -168.405439 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -584.613693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783627 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.001 local terms energy: -160.655193 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -48.263 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -577.345048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611790 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.002 local terms energy: -159.352814 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -46.713 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: 240 Temperature: 1.050000 Total energy: -575.650626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.650626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022346 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -149.178220 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -558.114446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.852142 (E_RNA) where: Base-Base interactions energy: -402.133 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.094 local terms energy: -156.625498 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.330 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -556.917054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043597 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.290 local terms energy: -144.665236 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -557.224628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.224628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383538 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.000 local terms energy: -140.148590 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -51.693 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -477.046876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.046876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.858278 (E_RNA) where: Base-Base interactions energy: -348.062 where: short stacking energy: -128.569 Base-Backbone interact. energy: 0.867 local terms energy: -130.663865 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -37.201 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: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -466.465047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.465047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.497890 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -127.264 Base-Backbone interact. energy: -0.961 local terms energy: -123.763513 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -35.841 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -437.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.718361 (E_RNA) where: Base-Base interactions energy: -308.820 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.923 local terms energy: -134.004767 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -600.751893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985431 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.000 local terms energy: -167.047548 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -584.623967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.623967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853807 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.000 local terms energy: -158.243808 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.340 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -581.277188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.496192 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.010 local terms energy: -155.363025 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -573.493404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.493404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793227 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.042 local terms energy: -157.767770 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -47.084 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -570.317884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626284 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -158.285658 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -51.317 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -551.148149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.969715 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.001 local terms energy: -151.492728 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -547.232943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.232943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971069 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.001 local terms energy: -149.167892 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -499.248621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.248621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.697558 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.098 local terms energy: -129.377112 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -483.834142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.834142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.025570 (E_RNA) where: Base-Base interactions energy: -350.504 where: short stacking energy: -128.228 Base-Backbone interact. energy: 0.967 local terms energy: -135.488685 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -423.683880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.683880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.689723 (E_RNA) where: Base-Base interactions energy: -298.361 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.043 local terms energy: -133.285909 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 8.006 (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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.356559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.356559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425658 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -168.988012 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -589.459470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633801 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.001 local terms energy: -157.757036 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -589.668851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975699 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.000 local terms energy: -168.655376 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -578.996967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.996967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.089558 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.130059 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -562.213944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691585 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.005 local terms energy: -155.815739 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -561.868256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021167 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.001 local terms energy: -144.296118 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -539.058202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541546 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -152.710 Base-Backbone interact. energy: 0.058 local terms energy: -140.401136 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.226 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: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -462.062383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.407819 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -127.527 Base-Backbone interact. energy: -0.220 local terms energy: -122.277859 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -488.047432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.047432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543540 (E_RNA) where: Base-Base interactions energy: -356.637 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.367 local terms energy: -134.539637 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -417.255023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.255023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.452257 (E_RNA) where: Base-Base interactions energy: -303.858 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.948 local terms energy: -116.645785 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 4.197 (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: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -601.587881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675782 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.002 local terms energy: -170.244096 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -590.535579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843693 (E_RNA) where: Base-Base interactions energy: -425.344 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.001 local terms energy: -165.498822 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -598.441780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.441780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630660 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.001 local terms energy: -168.615506 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -573.031388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.614232 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.216 local terms energy: -157.284273 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -554.412509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.412509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680300 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.003 local terms energy: -142.774570 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -560.890816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487193 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -153.132 Base-Backbone interact. energy: 0.150 local terms energy: -158.773093 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -550.731057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943966 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.004 local terms energy: -141.626178 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -46.627 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -482.051623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.051623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897632 (E_RNA) where: Base-Base interactions energy: -345.131 where: short stacking energy: -123.366 Base-Backbone interact. energy: -1.298 local terms energy: -136.469324 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -458.700553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.700553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.743168 (E_RNA) where: Base-Base interactions energy: -345.319 where: short stacking energy: -129.387 Base-Backbone interact. energy: 3.111 local terms energy: -118.534696 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -444.430530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.430530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.351561 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -122.049 Base-Backbone interact. energy: 0.281 local terms energy: -112.989145 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 1.921 (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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -601.384279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479144 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.003 local terms energy: -163.955762 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -588.293004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483739 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.042 local terms energy: -168.645456 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -573.373480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.445976 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.123 local terms energy: -161.376842 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -577.998207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438040 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.216 local terms energy: -163.754968 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -560.455870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.455870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741890 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.078 local terms energy: -155.136509 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -554.320101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429649 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.001 local terms energy: -156.959381 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -538.341333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.933431 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -149.811 Base-Backbone interact. energy: 0.902 local terms energy: -141.083021 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -481.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470984 (E_RNA) where: Base-Base interactions energy: -355.179 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.110 local terms energy: -127.181851 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -462.145581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.145581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.873645 (E_RNA) where: Base-Base interactions energy: -345.592 where: short stacking energy: -130.996 Base-Backbone interact. energy: 0.198 local terms energy: -119.479055 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -455.871928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.871928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.445467 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -119.701 Base-Backbone interact. energy: -0.346 local terms energy: -116.706367 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 3.574 (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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -599.214104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270009 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.001 local terms energy: -159.014156 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -590.123725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349442 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.026 local terms energy: -160.598688 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.290 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -570.836628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.836628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295416 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.123 local terms energy: -153.576046 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -567.142703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350263 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.001 local terms energy: -154.331087 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -569.704774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.704774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.947394 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.004 local terms energy: -161.797807 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -550.905053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455192 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.013 local terms energy: -144.814490 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -548.718823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.718823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842256 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.043 local terms energy: -143.841979 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -480.728745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.728745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611967 (E_RNA) where: Base-Base interactions energy: -354.697 where: short stacking energy: -124.526 Base-Backbone interact. energy: 0.576 local terms energy: -132.666779 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -478.870413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.870413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.235346 (E_RNA) where: Base-Base interactions energy: -353.837 where: short stacking energy: -128.408 Base-Backbone interact. energy: 0.721 local terms energy: -128.119388 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -465.046251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.046251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.294169 (E_RNA) where: Base-Base interactions energy: -344.908 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.357 local terms energy: -124.030023 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.314327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636978 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -167.183833 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.051 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: 246 Temperature: 0.950000 Total energy: -585.474065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651447 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.001 local terms energy: -159.672382 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -584.144247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443894 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.001 local terms energy: -162.309534 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -567.172573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407046 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.001 local terms energy: -147.125257 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -570.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350704 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.003 local terms energy: -158.632455 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -546.313192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.313192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515214 (E_RNA) where: Base-Base interactions energy: -402.751 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.002 local terms energy: -143.762328 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -47.152 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -543.842847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.842847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.280832 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.282 local terms energy: -152.646301 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -483.149929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.149929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.225442 (E_RNA) where: Base-Base interactions energy: -360.393 where: short stacking energy: -137.060 Base-Backbone interact. energy: 1.334 local terms energy: -127.166516 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -496.333769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.387260 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -131.203 Base-Backbone interact. energy: 1.210 local terms energy: -136.456412 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -465.442846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.442846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.282744 (E_RNA) where: Base-Base interactions energy: -342.388 where: short stacking energy: -124.835 Base-Backbone interact. energy: 1.208 local terms energy: -127.102491 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -601.331797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.375367 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.041 local terms energy: -159.731194 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -588.269045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404503 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.003 local terms energy: -160.822705 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -591.586407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916969 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -165.990586 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -49.426 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: 247 Temperature: 1.050000 Total energy: -577.049364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.049364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315143 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.001 local terms energy: -160.505842 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.935 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -574.827684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262522 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.000 local terms energy: -158.082615 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.280 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -553.103556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.103556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353313 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.004 local terms energy: -148.197928 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -49.224 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -542.569972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445823 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.007 local terms energy: -141.042720 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -493.793251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.793251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365306 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -143.035 Base-Backbone interact. energy: 0.819 local terms energy: -129.711120 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -485.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.308458 (E_RNA) where: Base-Base interactions energy: -359.403 where: short stacking energy: -134.477 Base-Backbone interact. energy: 0.954 local terms energy: -129.859584 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -469.607984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.607984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.493276 (E_RNA) where: Base-Base interactions energy: -346.306 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.205 local terms energy: -126.981587 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -594.370471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416935 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.075 local terms energy: -158.703191 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -590.137881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289704 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.169 local terms energy: -171.259648 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.257 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -582.171814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282102 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.003 local terms energy: -151.392095 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -52.161 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -573.244688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622234 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.043 local terms energy: -155.353456 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -565.728250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.968133 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.001 local terms energy: -145.426253 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -47.012 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -556.034467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.878897 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.011 local terms energy: -149.607897 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -547.638601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.638601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736498 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.005 local terms energy: -141.141949 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -46.557 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -496.298173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.298173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.380341 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.269 local terms energy: -122.757763 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -488.881383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.881383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.400322 (E_RNA) where: Base-Base interactions energy: -360.434 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.405 local terms energy: -131.561208 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -473.988363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.988363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.730767 (E_RNA) where: Base-Base interactions energy: -350.264 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.507 local terms energy: -124.960128 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -593.106831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.106831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426343 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.576 local terms energy: -162.651046 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -591.841200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.841200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925306 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.001 local terms energy: -161.747555 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.828 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -584.907433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.051020 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.000 local terms energy: -159.950220 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -584.162319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172485 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.003 local terms energy: -158.594016 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -570.132307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.132307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328335 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.166 local terms energy: -157.368765 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -566.534051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892598 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.575 local terms energy: -155.606969 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.771 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: 249 Temperature: 1.200000 Total energy: -559.790322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006069 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -160.787 Base-Backbone interact. energy: 1.158 local terms energy: -144.363756 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.387 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -492.510701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.510701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.678970 (E_RNA) where: Base-Base interactions energy: -360.838 where: short stacking energy: -135.591 Base-Backbone interact. energy: 2.231 local terms energy: -136.072177 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -477.726251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.726251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495533 (E_RNA) where: Base-Base interactions energy: -356.197 where: short stacking energy: -126.669 Base-Backbone interact. energy: -0.162 local terms energy: -123.136996 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -473.530397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.530397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.991407 (E_RNA) where: Base-Base interactions energy: -350.630 where: short stacking energy: -132.771 Base-Backbone interact. energy: -1.326 local terms energy: -124.034815 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -593.609282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735792 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.000 local terms energy: -166.964902 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -590.128787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423713 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.001 local terms energy: -158.141199 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -579.640523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.849960 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.000 local terms energy: -155.226542 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -579.787909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702103 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.000 local terms energy: -159.655369 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -571.264553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734058 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.001 local terms energy: -156.125202 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -565.874287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.874287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296663 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.004 local terms energy: -152.143425 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -50.314 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: 250 Temperature: 1.200000 Total energy: -559.033621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629339 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.000 local terms energy: -156.143986 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.492 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -481.517666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.733193 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -138.667 Base-Backbone interact. energy: -1.151 local terms energy: -120.330439 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -38.334 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -479.799877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.227683 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.204 local terms energy: -127.406642 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -471.915701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.915701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405550 (E_RNA) where: Base-Base interactions energy: -345.485 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.521 local terms energy: -129.399935 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 3.490 (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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -593.377499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520765 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.026 local terms energy: -171.972078 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.988 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -591.565424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967411 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.001 local terms energy: -161.775495 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.958 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -594.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921976 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -166.128443 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -571.922933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305419 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.000 local terms energy: -150.872191 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -47.471 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: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -577.832236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008851 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.589919 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -571.088759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.088759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524143 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.283 local terms energy: -157.872162 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -47.119 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -548.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.195931 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.000 local terms energy: -142.536334 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -498.103540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.103540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.170647 (E_RNA) where: Base-Base interactions energy: -371.410 where: short stacking energy: -142.205 Base-Backbone interact. energy: 0.016 local terms energy: -132.905589 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -478.280090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.280090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.747932 (E_RNA) where: Base-Base interactions energy: -365.454 where: short stacking energy: -129.950 Base-Backbone interact. energy: -0.257 local terms energy: -117.037056 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -8.269 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 4.468 (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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -474.355172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.355172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.038990 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -127.686 Base-Backbone interact. energy: 0.366 local terms energy: -113.476892 where: bonds (distance) C4'-P energy: -8.189 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -37.399 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -598.710751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821107 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.002 local terms energy: -167.929022 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.467 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -595.650734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812556 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.000 local terms energy: -167.454384 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.522 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -584.748029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021568 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.008 local terms energy: -157.548809 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -581.025344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.025344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384355 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.001 local terms energy: -153.542963 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -569.798462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041812 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.003 local terms energy: -144.505942 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -563.465763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717365 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.003 local terms energy: -152.786778 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -554.665871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.665871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102511 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.007 local terms energy: -145.836068 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.407 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -486.442929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.845949 (E_RNA) where: Base-Base interactions energy: -352.079 where: short stacking energy: -129.369 Base-Backbone interact. energy: 0.082 local terms energy: -136.849341 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -490.101748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.101748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.883673 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -134.898 Base-Backbone interact. energy: 1.045 local terms energy: -126.330537 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -484.423264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.423264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806166 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -127.311 Base-Backbone interact. energy: -0.517 local terms energy: -134.263148 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.255642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.255642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523878 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.001 local terms energy: -168.438505 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.695 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: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -592.936935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134848 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -164.324814 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.881 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -587.694297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.694297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955938 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.844596 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -52.109 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -578.683728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.683728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823690 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.001 local terms energy: -162.200223 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.722604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.303712 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.122 local terms energy: -162.818323 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.478 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -568.940453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.940453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154656 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.004 local terms energy: -156.242452 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.069 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -558.029850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.029850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431758 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.010 local terms energy: -143.083742 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -466.565425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.565425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.005994 (E_RNA) where: Base-Base interactions energy: -356.145 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.620 local terms energy: -116.240228 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -482.364571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.364571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.314394 (E_RNA) where: Base-Base interactions energy: -359.121 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.048 local terms energy: -124.145374 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -488.647729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.647729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.765328 (E_RNA) where: Base-Base interactions energy: -358.432 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.873 local terms energy: -131.460282 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 2.118 (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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -592.059427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.149453 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.001 local terms energy: -159.895419 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.855968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.855968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975550 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.001 local terms energy: -171.500828 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -583.224089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.224089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547549 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.000 local terms energy: -161.477456 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.658 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: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -581.980491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469605 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.001 local terms energy: -159.929540 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.495 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -568.195069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.195069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107185 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.000 local terms energy: -162.813166 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -565.362157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.362157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.770701 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.005 local terms energy: -155.585313 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -566.625246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938212 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.004 local terms energy: -156.192886 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -500.279297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092572 (E_RNA) where: Base-Base interactions energy: -358.888 where: short stacking energy: -133.214 Base-Backbone interact. energy: -1.522 local terms energy: -140.682299 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -39.604 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -477.677670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.677670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.364351 (E_RNA) where: Base-Base interactions energy: -359.784 where: short stacking energy: -131.204 Base-Backbone interact. energy: -0.223 local terms energy: -122.357106 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -473.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.483436 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -137.320 Base-Backbone interact. energy: -0.643 local terms energy: -115.040638 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -593.085324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355790 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.240 local terms energy: -165.977760 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -582.394412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.394412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457881 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.005 local terms energy: -147.425180 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.441428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647554 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.002 local terms energy: -160.454172 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -581.889046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950363 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.217 local terms energy: -160.588596 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -557.647470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.647470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820035 (E_RNA) where: Base-Base interactions energy: -407.923 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.003 local terms energy: -149.894901 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -47.100 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -561.682110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186725 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.005 local terms energy: -148.691822 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.487 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -556.344277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.344277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057372 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.000 local terms energy: -147.813488 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -48.805 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -506.464506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.464506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.471037 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.286 local terms energy: -129.655524 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -39.204 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -491.495723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.495723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.199496 (E_RNA) where: Base-Base interactions energy: -359.327 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.579 local terms energy: -133.293257 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -446.937465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.937465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.239364 (E_RNA) where: Base-Base interactions energy: -330.335 where: short stacking energy: -120.502 Base-Backbone interact. energy: 0.282 local terms energy: -119.186147 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -600.444543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623492 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.282 local terms energy: -155.736286 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.190 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: 256 Temperature: 0.950000 Total energy: -586.740022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.740022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116780 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.004 local terms energy: -163.070334 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -47.015 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -579.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.172045 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -150.985384 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.763 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -577.974998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232691 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -154.707448 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -559.980418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442432 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.001 local terms energy: -140.109797 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -558.046167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.183922 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.003 local terms energy: -145.385327 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -562.022315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580787 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.001 local terms energy: -150.844895 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -50.486 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -498.483050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.483050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.570756 (E_RNA) where: Base-Base interactions energy: -365.987 where: short stacking energy: -135.758 Base-Backbone interact. energy: -0.970 local terms energy: -132.613789 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -506.796249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389525 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -128.792 Base-Backbone interact. energy: 2.438 local terms energy: -134.293008 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -39.461 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: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -461.179412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.179412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391908 (E_RNA) where: Base-Base interactions energy: -341.121 where: short stacking energy: -122.802 Base-Backbone interact. energy: -1.035 local terms energy: -125.235608 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -598.643041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848793 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.002 local terms energy: -164.919898 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -595.110225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.110225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296051 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.157 local terms energy: -166.117517 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.033 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: 257 Temperature: 1.000000 Total energy: -578.122442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290493 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.002 local terms energy: -157.586364 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -579.237551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.521152 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.001 local terms energy: -157.263835 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -575.528482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794679 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.287 local terms energy: -162.553084 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -561.674386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436431 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.217 local terms energy: -148.916234 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.728 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -555.179986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.179986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332898 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.007 local terms energy: -151.057426 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.712 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: 257 Temperature: 1.250000 Total energy: -480.802457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.802457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.858491 (E_RNA) where: Base-Base interactions energy: -355.533 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.758 local terms energy: -126.567563 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 2.056 (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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -482.630438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.630438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.462377 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.525 local terms energy: -131.004409 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -446.508528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.508528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.432460 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.509 local terms energy: -121.160885 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -598.285950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328117 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.157 local terms energy: -166.822563 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -597.070619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173564 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.001 local terms energy: -160.902187 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -52.429 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -586.862750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983970 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.014 local terms energy: -161.953057 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -50.749 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -576.890430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.890430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067690 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.001 local terms energy: -154.366592 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -569.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178736 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.002 local terms energy: -151.244668 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -566.659030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.122461 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.004 local terms energy: -150.283537 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -541.504202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168149 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.000 local terms energy: -130.295975 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -488.692275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.692275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.133676 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.789 local terms energy: -128.833158 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -474.753930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.753930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.751069 (E_RNA) where: Base-Base interactions energy: -344.796 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.754 local terms energy: -131.201343 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -469.019843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.019843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.372706 (E_RNA) where: Base-Base interactions energy: -330.491 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.097 local terms energy: -140.784556 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -600.578465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.578465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643763 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.001 local terms energy: -167.574235 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -586.044494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.044494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089802 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.003 local terms energy: -161.366388 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -592.970300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.970300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.016812 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.245 local terms energy: -167.738169 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -583.096447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.096447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.553975 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.001 local terms energy: -161.957927 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -572.109726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371645 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.002 local terms energy: -152.757526 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -571.461931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634574 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.002 local terms energy: -146.859274 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -546.702948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267567 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.032 local terms energy: -146.818478 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.742 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -490.424253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.608607 (E_RNA) where: Base-Base interactions energy: -372.450 where: short stacking energy: -138.954 Base-Backbone interact. energy: 1.449 local terms energy: -123.607031 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -467.184864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.693369 (E_RNA) where: Base-Base interactions energy: -336.859 where: short stacking energy: -120.600 Base-Backbone interact. energy: 1.182 local terms energy: -136.016174 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -476.405054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.405054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131065 (E_RNA) where: Base-Base interactions energy: -344.641 where: short stacking energy: -127.157 Base-Backbone interact. energy: 1.830 local terms energy: -136.320124 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -600.302908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.374402 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.006 local terms energy: -166.435246 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -591.872096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160575 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.043 local terms energy: -167.606446 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -589.765231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822808 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.000 local terms energy: -156.902215 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -582.153277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316078 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.016 local terms energy: -153.264003 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -568.214118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281140 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.012 local terms energy: -149.748895 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -569.285552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.541831 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.004 local terms energy: -154.193210 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -507.349760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.548698 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.441 local terms energy: -127.209712 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -37.566 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -530.951626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.951626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.437436 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.001 local terms energy: -139.328935 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -463.823657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.823657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.488423 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -128.106 Base-Backbone interact. energy: -1.047 local terms energy: -123.338458 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -462.174911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.174911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.404483 (E_RNA) where: Base-Base interactions energy: -344.159 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.705 local terms energy: -124.540731 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -592.963555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300331 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.000 local terms energy: -155.939322 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -591.780112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849706 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.867697 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -588.947665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.278162 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.280 local terms energy: -163.088455 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -577.499200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871122 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.014 local terms energy: -156.219469 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -564.137321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.537352 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.002 local terms energy: -148.989513 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -561.523176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.859019 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.050 local terms energy: -154.805428 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -495.376699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.874083 (E_RNA) where: Base-Base interactions energy: -364.670 where: short stacking energy: -129.574 Base-Backbone interact. energy: 0.322 local terms energy: -133.526115 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -545.678058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.678058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.950826 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.009 local terms energy: -138.873081 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -47.195 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -468.946524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160524 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.036 local terms energy: -138.125135 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -468.047102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.047102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481242 (E_RNA) where: Base-Base interactions energy: -347.359 where: short stacking energy: -130.954 Base-Backbone interact. energy: 1.328 local terms energy: -126.449761 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -589.291314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420607 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.001 local terms energy: -165.280578 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -594.949747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206757 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.156 local terms energy: -164.040124 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -576.837167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043425 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -158.822 Base-Backbone interact. energy: 0.357 local terms energy: -152.962416 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -574.360880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685930 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.004 local terms energy: -157.189844 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -575.001167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.001167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.076557 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.001 local terms energy: -150.631252 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -564.259749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289517 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.001 local terms energy: -154.378737 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.089 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -546.568579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.568579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.920438 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.013 local terms energy: -133.218572 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -492.368924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.462234 (E_RNA) where: Base-Base interactions energy: -353.437 where: short stacking energy: -131.773 Base-Backbone interact. energy: 0.211 local terms energy: -142.236289 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -500.916251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.916251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.154499 (E_RNA) where: Base-Base interactions energy: -373.513 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.956 local terms energy: -128.685387 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 2.238 (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: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -431.451702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.451702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.480571 (E_RNA) where: Base-Base interactions energy: -323.895 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.446 local terms energy: -116.139295 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -592.330444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529987 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.036155 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -47.800 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: 263 Temperature: 0.950000 Total energy: -601.809712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.099738 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.000 local terms energy: -170.061539 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -574.643136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.886240 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.000 local terms energy: -151.674438 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.504 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: 263 Temperature: 1.050000 Total energy: -588.981363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084259 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.005 local terms energy: -157.992739 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.856 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: 263 Temperature: 1.100000 Total energy: -563.773982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901005 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.010 local terms energy: -152.524682 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.502 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -555.376071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.579615 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.001 local terms energy: -158.297852 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -556.246646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807081 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.043 local terms energy: -143.980254 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -478.457185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.457185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.689364 (E_RNA) where: Base-Base interactions energy: -346.465 where: short stacking energy: -125.380 Base-Backbone interact. energy: 0.208 local terms energy: -134.432071 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -489.840351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.869863 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -131.282 Base-Backbone interact. energy: -1.240 local terms energy: -129.674854 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -35.616 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: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -449.247358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.247358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.248253 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.013 local terms energy: -126.920374 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.526 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -594.223104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442075 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.002 local terms energy: -160.091248 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -593.416778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616883 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.001 local terms energy: -162.719368 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -52.175 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: 264 Temperature: 1.000000 Total energy: -588.727911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888847 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.000 local terms energy: -161.202062 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -565.919295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423245 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.046 local terms energy: -162.245781 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -51.126 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: 264 Temperature: 1.100000 Total energy: -569.459452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695723 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.000 local terms energy: -152.258709 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.236 (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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -568.068001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193453 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.001 local terms energy: -148.711136 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -556.958555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.958555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804081 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.122 local terms energy: -140.529476 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -478.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.481492 (E_RNA) where: Base-Base interactions energy: -357.574 where: short stacking energy: -129.981 Base-Backbone interact. energy: -0.370 local terms energy: -125.537429 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -507.257573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.257573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.660540 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.634 local terms energy: -128.582717 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -435.506407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.506407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.167506 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.099 local terms energy: -120.125799 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 4.661 (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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -601.672455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.971973 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.001 local terms energy: -170.470670 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -599.500631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827015 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.001 local terms energy: -166.557984 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -586.442393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557805 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.122 local terms energy: -158.004106 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -576.642672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965543 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.001 local terms energy: -162.324674 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -565.511499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768768 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.048 local terms energy: -148.509482 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.502 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -564.760268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081274 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.003 local terms energy: -154.521546 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.033 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: 265 Temperature: 1.200000 Total energy: -559.089199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909948 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.003 local terms energy: -146.528240 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -521.970167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.970167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.362001 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -143.278 Base-Backbone interact. energy: 0.539 local terms energy: -134.933327 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -475.075105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.075105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.569316 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -132.097 Base-Backbone interact. energy: -1.996 local terms energy: -120.895474 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 3.494 (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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -443.164540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.617552 (E_RNA) where: Base-Base interactions energy: -339.174 where: short stacking energy: -132.334 Base-Backbone interact. energy: 0.728 local terms energy: -109.172186 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -597.776908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990325 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.045 local terms energy: -161.154953 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -51.112 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: 266 Temperature: 0.950000 Total energy: -595.825481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985405 (E_RNA) where: Base-Base interactions energy: -436.494 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.001 local terms energy: -159.490977 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.133 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -583.153457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416843 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.124 local terms energy: -157.132254 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -587.190169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440223 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.006 local terms energy: -159.658677 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -564.210521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580691 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.241 local terms energy: -147.029356 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -560.904691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.904691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011676 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.000 local terms energy: -154.245233 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -45.833 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -568.710860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953627 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.000 local terms energy: -153.849143 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.487 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -498.393091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.393091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059242 (E_RNA) where: Base-Base interactions energy: -364.475 where: short stacking energy: -132.246 Base-Backbone interact. energy: 0.339 local terms energy: -134.923857 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -40.834 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: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -489.471801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.471801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992190 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -133.254 Base-Backbone interact. energy: 2.137 local terms energy: -131.301891 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -418.111998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.111998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.268037 (E_RNA) where: Base-Base interactions energy: -307.076 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.481 local terms energy: -118.710332 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 8.156 (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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -596.779148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959696 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.000 local terms energy: -163.192981 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.726 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -592.745885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083744 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.000 local terms energy: -165.769912 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.306 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: 267 Temperature: 1.000000 Total energy: -578.137253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468120 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.001 local terms energy: -165.916921 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.129 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -578.489788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025561 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.001 local terms energy: -162.498605 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -558.932347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504290 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.001 local terms energy: -144.796982 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -563.033948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387528 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.002 local terms energy: -153.249701 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.344 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -556.039344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524846 (E_RNA) where: Base-Base interactions energy: -403.966 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.002 local terms energy: -152.556886 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -506.103194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535749 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -138.388 Base-Backbone interact. energy: 2.203 local terms energy: -133.329932 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -509.668384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.668384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.177234 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -136.951 Base-Backbone interact. energy: 1.216 local terms energy: -136.139585 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -414.020217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.020217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.510767 (E_RNA) where: Base-Base interactions energy: -295.046 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.083 local terms energy: -128.381416 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -599.949447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.041793 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.000 local terms energy: -164.863129 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -605.892972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.892972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.982368 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -164.068938 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.831 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: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -585.019908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420572 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.043 local terms energy: -154.478114 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.196650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526518 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.007 local terms energy: -159.891254 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.159 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -580.803818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108603 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.280 local terms energy: -162.073225 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -561.141517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545966 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.214 local terms energy: -151.359292 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -559.730609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.730609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.027021 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.157 local terms energy: -152.806486 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.562 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -492.319150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.319150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.965242 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -139.275 Base-Backbone interact. energy: 6.823 local terms energy: -121.055532 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -475.923522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.923522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.977187 (E_RNA) where: Base-Base interactions energy: -336.095 where: short stacking energy: -125.308 Base-Backbone interact. energy: -1.271 local terms energy: -142.610684 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -445.171945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.171945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.155134 (E_RNA) where: Base-Base interactions energy: -320.900 where: short stacking energy: -117.549 Base-Backbone interact. energy: 0.721 local terms energy: -131.976596 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 6.983 (S_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: 269 Temperature: 0.900000 Total energy: -592.449068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590878 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.001 local terms energy: -162.965494 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.946 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -582.448601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592631 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.003 local terms energy: -156.016132 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -591.153745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.474428 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.576 local terms energy: -170.576446 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -52.334 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -579.630947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743906 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.003 local terms energy: -158.519137 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.380508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637057 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.000 local terms energy: -157.721974 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.933 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -582.466943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683376 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.001 local terms energy: -163.195868 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -52.288 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -554.449990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.449990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.043411 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.002 local terms energy: -148.552951 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.958 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: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -500.019309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.019309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.742489 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.515 local terms energy: -128.843035 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -39.239 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -462.278111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.278111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.841155 (E_RNA) where: Base-Base interactions energy: -346.649 where: short stacking energy: -122.149 Base-Backbone interact. energy: 0.965 local terms energy: -119.157155 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -422.902676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.902676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.757840 (E_RNA) where: Base-Base interactions energy: -306.222 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.311 local terms energy: -120.224599 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 3.855 (S_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: 270 Temperature: 0.900000 Total energy: -594.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552676 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.004 local terms energy: -164.351895 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -591.058104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.058104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290105 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.041 local terms energy: -164.721749 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.427 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438454 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.005 local terms energy: -160.647184 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.278 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: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -576.466773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571862 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.008 local terms energy: -150.360446 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -46.883 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: 270 Temperature: 1.100000 Total energy: -590.144585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258885 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.002 local terms energy: -161.988895 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -572.857887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.026697 (E_RNA) where: Base-Base interactions energy: -412.999 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.001 local terms energy: -160.026926 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -52.038 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -509.067375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.067375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791045 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -146.483 Base-Backbone interact. energy: 0.497 local terms energy: -128.613524 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 1.724 (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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -554.781360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.063816 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -137.173620 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -48.552 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -438.996318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.996318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.040487 (E_RNA) where: Base-Base interactions energy: -324.697 where: short stacking energy: -113.446 Base-Backbone interact. energy: 0.504 local terms energy: -116.846981 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -431.136996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.136996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.842242 (E_RNA) where: Base-Base interactions energy: -314.045 where: short stacking energy: -116.055 Base-Backbone interact. energy: 2.373 local terms energy: -124.170751 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -599.025540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118283 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.123 local terms energy: -168.128839 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -588.937446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.401100 (E_RNA) where: Base-Base interactions energy: -426.052 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.001 local terms energy: -163.348235 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -49.802 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -586.185290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958469 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -163.337512 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -51.325 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: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -582.944887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307992 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.002 local terms energy: -156.317217 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -555.419226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140181 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.001 local terms energy: -148.357287 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -48.338 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -567.859499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.859499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168825 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.010 local terms energy: -164.340796 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.729 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -516.534787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.534787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400749 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -140.700 Base-Backbone interact. energy: 0.368 local terms energy: -134.618509 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -556.862056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117429 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.003 local terms energy: -159.999071 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.478 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -454.313908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.313908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.124092 (E_RNA) where: Base-Base interactions energy: -329.292 where: short stacking energy: -119.659 Base-Backbone interact. energy: 1.851 local terms energy: -128.682900 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -457.060920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.060920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.170001 (E_RNA) where: Base-Base interactions energy: -338.137 where: short stacking energy: -119.695 Base-Backbone interact. energy: 0.039 local terms energy: -123.071340 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -35.313 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -594.302176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.501114 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.043 local terms energy: -162.481736 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.201 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -588.903659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961725 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.001 local terms energy: -163.500353 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -587.950103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.234509 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.001 local terms energy: -160.485956 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -582.043301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366500 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.295151 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -571.535280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.929923 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.009 local terms energy: -151.548498 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -563.939905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.726457 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.184 local terms energy: -148.207397 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -513.991598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.991598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537808 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -130.515 Base-Backbone interact. energy: 1.503 local terms energy: -139.904413 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -551.254351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578498 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.239 local terms energy: -137.918077 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -477.018375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.018375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.738081 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -132.265 Base-Backbone interact. energy: 0.829 local terms energy: -127.596055 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -426.504229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.504229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.249307 (E_RNA) where: Base-Base interactions energy: -317.091 where: short stacking energy: -115.325 Base-Backbone interact. energy: 2.044 local terms energy: -118.203000 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 6.745 (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: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -597.180763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.180763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.433694 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.001 local terms energy: -156.554811 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -586.703502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.703502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001919 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.003 local terms energy: -162.731169 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -581.855228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.932990 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.001 local terms energy: -157.134232 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -575.551818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777346 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.002 local terms energy: -155.578680 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.071 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -579.330740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.915424 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.001 local terms energy: -157.278766 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -50.760 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -558.459377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583297 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.001 local terms energy: -149.418670 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -47.773 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -499.802111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.802111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.873966 (E_RNA) where: Base-Base interactions energy: -358.011 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.758 local terms energy: -144.105036 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -510.224295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.224295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459085 (E_RNA) where: Base-Base interactions energy: -366.895 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.324 local terms energy: -147.239635 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -551.139488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.139488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287943 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.000 local terms energy: -144.940377 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.992 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -420.588278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.588278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.428187 (E_RNA) where: Base-Base interactions energy: -319.334 where: short stacking energy: -123.976 Base-Backbone interact. energy: 6.205 local terms energy: -111.299142 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -32.524 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -586.556600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744718 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.004 local terms energy: -157.732621 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.371 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: 274 Temperature: 0.950000 Total energy: -588.514841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828989 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.000 local terms energy: -168.366004 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -586.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995513 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.041 local terms energy: -163.148053 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -579.644909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865586 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.002 local terms energy: -158.676694 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -568.118264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534385 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.002 local terms energy: -154.929108 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.608 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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -561.488410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.488410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.681245 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.248 local terms energy: -147.083415 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -48.251 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -499.345645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.345645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.988911 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -133.935 Base-Backbone interact. energy: 10.041 local terms energy: -138.173953 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.926 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -517.097223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.097223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.535280 (E_RNA) where: Base-Base interactions energy: -384.967 where: short stacking energy: -143.054 Base-Backbone interact. energy: -1.148 local terms energy: -132.420905 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -39.522 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -536.500345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.043669 (E_RNA) where: Base-Base interactions energy: -391.241 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.001 local terms energy: -145.801598 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -444.753641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.753641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.309627 (E_RNA) where: Base-Base interactions energy: -317.537 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.165 local terms energy: -132.607806 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -33.874 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -598.317086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.438032 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.005 local terms energy: -165.931486 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -52.447 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -591.333403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.531254 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.005 local terms energy: -160.925391 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -52.860 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: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -585.697255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935291 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.014 local terms energy: -161.157510 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -570.460498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680681 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.005 local terms energy: -149.587585 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.510 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -565.398805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637618 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.001 local terms energy: -158.822294 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -565.648932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.213943 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.001 local terms energy: -152.293935 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -495.713620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.713620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587474 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -129.674 Base-Backbone interact. energy: 0.749 local terms energy: -139.932949 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.394 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -538.226079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.226079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.504068 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.001 local terms energy: -147.756781 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -486.121344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.121344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.654493 (E_RNA) where: Base-Base interactions energy: -370.891 where: short stacking energy: -137.667 Base-Backbone interact. energy: 6.674 local terms energy: -122.437409 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -40.983 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -455.212141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.212141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.701725 (E_RNA) where: Base-Base interactions energy: -343.429 where: short stacking energy: -120.725 Base-Backbone interact. energy: 6.771 local terms energy: -120.043990 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -33.771 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -606.000488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122054 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.004 local terms energy: -170.526099 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.291 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -587.985157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.985157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455497 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.002 local terms energy: -162.362638 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.453 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -582.795056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.795056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357851 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.005 local terms energy: -160.912577 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -578.742674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054886 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.001 local terms energy: -153.747872 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -576.745486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.162047 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.001 local terms energy: -159.540007 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.692 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -554.574979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782252 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.022 local terms energy: -146.946546 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -43.526 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -560.574255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.574255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.108206 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.001 local terms energy: -153.480154 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.741 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: 276 Temperature: 1.250000 Total energy: -501.402423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.402423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.089938 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.564 local terms energy: -127.327339 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -511.220232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.220232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.669818 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -137.244 Base-Backbone interact. energy: -1.418 local terms energy: -129.569403 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -39.137 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -452.725455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.725455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.766469 (E_RNA) where: Base-Base interactions energy: -322.098 where: short stacking energy: -119.543 Base-Backbone interact. energy: 0.843 local terms energy: -134.511353 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -597.657448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716282 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.001 local terms energy: -171.307184 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -598.982656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.046059 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.001 local terms energy: -161.963286 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -584.093524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259350 (E_RNA) where: Base-Base interactions energy: -422.027 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.007 local terms energy: -162.256410 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -572.078765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487922 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.242 local terms energy: -152.988047 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.614 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -574.144794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312578 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.001 local terms energy: -154.341102 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.602 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: 277 Temperature: 1.150000 Total energy: -556.122682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.487482 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.580 local terms energy: -153.434042 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -558.335772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431213 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.485 local terms energy: -161.963918 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.661 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: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -481.525740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.525740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.584789 (E_RNA) where: Base-Base interactions energy: -363.539 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.486 local terms energy: -123.559258 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -499.072893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.072893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174477 (E_RNA) where: Base-Base interactions energy: -379.807 where: short stacking energy: -143.447 Base-Backbone interact. energy: 1.976 local terms energy: -123.343346 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -433.001829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.001829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.888014 (E_RNA) where: Base-Base interactions energy: -330.068 where: short stacking energy: -121.605 Base-Backbone interact. energy: -0.011 local terms energy: -105.809140 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -8.533 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -593.362557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.362557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885203 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.000 local terms energy: -166.971475 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.425 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -592.107146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.107146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405609 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.001 local terms energy: -159.330741 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -574.074351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.405105 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.001 local terms energy: -151.295419 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.847 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -572.256562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.256562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.855505 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.028 local terms energy: -153.524520 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.148 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -573.062571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268275 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -154.411861 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.188 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -563.378483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112811 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.001 local terms energy: -159.904342 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -50.645 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: 278 Temperature: 1.200000 Total energy: -563.181727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418597 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.046 local terms energy: -153.891400 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -499.981599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.981599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435342 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -135.887 Base-Backbone interact. energy: -1.180 local terms energy: -122.147483 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -40.550 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: 278 Temperature: 1.300000 Total energy: -486.562920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.562920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664474 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -127.646 Base-Backbone interact. energy: 4.580 local terms energy: -142.213385 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -439.730583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.730583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.500556 (E_RNA) where: Base-Base interactions energy: -314.457 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.248 local terms energy: -130.795159 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -598.373548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464174 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.000 local terms energy: -160.029314 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -594.298458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515555 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.001 local terms energy: -167.819189 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -575.656390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177181 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.002 local terms energy: -162.162080 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -583.152153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549640 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.239 local terms energy: -153.463364 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -589.792243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071499 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.008 local terms energy: -163.734805 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -565.964610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.320459 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.008 local terms energy: -147.911270 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.160 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -564.188551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.188551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594140 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.002 local terms energy: -147.524297 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -520.214036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.214036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.901010 (E_RNA) where: Base-Base interactions energy: -383.408 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.549 local terms energy: -136.944151 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -478.304503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.304503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.655771 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -134.392 Base-Backbone interact. energy: 1.408 local terms energy: -115.591735 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -38.006 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: 279 Temperature: 1.350000 Total energy: -436.461843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.461843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.634290 (E_RNA) where: Base-Base interactions energy: -317.055 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.436 local terms energy: -121.142690 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -600.735477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881441 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.001 local terms energy: -172.857564 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -587.756209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018321 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.001 local terms energy: -167.790476 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -51.432 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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.858446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288368 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.000 local terms energy: -164.010500 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -567.487798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621222 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.411 local terms energy: -146.231463 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -570.171117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.754976 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.001 local terms energy: -159.367750 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.584 (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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -559.843327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244011 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.003 local terms energy: -153.637582 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.978 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: 280 Temperature: 1.200000 Total energy: -533.650239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.650239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.316519 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.645 local terms energy: -137.364053 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -43.515 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -550.795650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.795650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.187954 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.011 local terms energy: -147.515319 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -497.906745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.366862 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -131.370 Base-Backbone interact. energy: 1.997 local terms energy: -132.032397 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 5.460 (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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -448.702138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.702138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.958767 (E_RNA) where: Base-Base interactions energy: -336.360 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.131 local terms energy: -117.467499 where: bonds (distance) C4'-P energy: -8.213 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 5.257 (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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.034900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201203 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -169.936031 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -587.258727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437583 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.004 local terms energy: -159.928803 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -588.561809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.561809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187692 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.001 local terms energy: -164.505189 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -580.838865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118874 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -151.676893 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -568.706614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076145 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.007 local terms energy: -165.012831 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -561.496899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.496899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740079 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -154.306 Base-Backbone interact. energy: 0.473 local terms energy: -157.687403 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -49.703 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -514.702896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.702896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.544655 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.538 local terms energy: -134.574082 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -553.083417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.083417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304481 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.001 local terms energy: -134.203984 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -493.055134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.055134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.109102 (E_RNA) where: Base-Base interactions energy: -363.169 where: short stacking energy: -135.952 Base-Backbone interact. energy: 1.988 local terms energy: -133.927956 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -443.789432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.789432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.080288 (E_RNA) where: Base-Base interactions energy: -333.283 where: short stacking energy: -118.946 Base-Backbone interact. energy: 2.478 local terms energy: -115.673688 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -596.690485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.690485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189304 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.005 local terms energy: -170.038709 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.882 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -592.061740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.061740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173868 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.042 local terms energy: -163.705865 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -51.303 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -582.102321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223901 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.006 local terms energy: -161.716239 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -576.772701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045055 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.042 local terms energy: -160.568806 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.357 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -567.484468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831705 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.002 local terms energy: -144.578836 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.914 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -557.755438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.755438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.042377 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.006 local terms energy: -144.007101 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -562.795846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.795846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127756 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.121 local terms energy: -153.421782 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.859 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -525.826678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.826678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.302117 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -141.914 Base-Backbone interact. energy: 5.183 local terms energy: -137.300423 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -449.327049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.327049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.458816 (E_RNA) where: Base-Base interactions energy: -333.869 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.205 local terms energy: -121.302408 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -467.351524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.351524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.689447 (E_RNA) where: Base-Base interactions energy: -353.160 where: short stacking energy: -124.801 Base-Backbone interact. energy: 3.584 local terms energy: -119.113617 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -594.433098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710340 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.001 local terms energy: -167.945147 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.238 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -583.015645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100003 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -152.229523 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -51.138 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -579.365446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506499 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.479 local terms energy: -154.099721 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -49.055 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: 283 Temperature: 1.050000 Total energy: -564.263861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.417354 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.003 local terms energy: -153.639011 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -572.541728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977774 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.001 local terms energy: -153.369199 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -584.260068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367400 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.051 local terms energy: -155.467816 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.129 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -550.981527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170199 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.001 local terms energy: -140.942251 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -490.278960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.278960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.170272 (E_RNA) where: Base-Base interactions energy: -350.124 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.281 local terms energy: -143.531871 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -476.201019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.201019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.946969 (E_RNA) where: Base-Base interactions energy: -348.564 where: short stacking energy: -125.475 Base-Backbone interact. energy: 0.714 local terms energy: -131.096950 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -471.733067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.733067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.511079 (E_RNA) where: Base-Base interactions energy: -350.610 where: short stacking energy: -125.334 Base-Backbone interact. energy: 2.681 local terms energy: -125.582218 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -36.150 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -607.216598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.216598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.350525 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.002 local terms energy: -166.456778 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -587.309333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538568 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.041 local terms energy: -161.960701 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.056 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -579.840764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842912 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.000 local terms energy: -167.295289 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -583.942104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237804 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.434753 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -576.419553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243264 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.290 local terms energy: -163.846209 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -568.908937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.908422 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.004 local terms energy: -153.036861 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -555.542375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.542375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951615 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.008 local terms energy: -166.381462 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -475.138038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.138038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.012023 (E_RNA) where: Base-Base interactions energy: -335.966 where: short stacking energy: -128.809 Base-Backbone interact. energy: 2.810 local terms energy: -144.855858 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. 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: -484.706252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.706252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.455236 (E_RNA) where: Base-Base interactions energy: -352.604 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.012 local terms energy: -133.838992 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -475.263045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.263045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.536882 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.587 local terms energy: -122.406006 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -597.145350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.246367 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.001 local terms energy: -158.460248 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -52.572 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -583.252599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356910 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.002 local terms energy: -162.876188 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.085 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -582.832739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069341 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.001 local terms energy: -157.387194 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -571.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928961 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.000 local terms energy: -153.929560 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -47.849 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: 285 Temperature: 1.100000 Total energy: -559.730337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.730337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.013613 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.001 local terms energy: -144.127206 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.165 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -568.016158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610900 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.001 local terms energy: -157.293353 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -564.987388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.153518 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.212 local terms energy: -161.066264 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -485.319487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.319487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.617711 (E_RNA) where: Base-Base interactions energy: -362.921 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.466 local terms energy: -123.230945 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.972 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -472.507416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.507416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.085694 (E_RNA) where: Base-Base interactions energy: -347.620 where: short stacking energy: -134.351 Base-Backbone interact. energy: 5.878 local terms energy: -134.284893 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -470.900625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.900625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.948999 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -131.319 Base-Backbone interact. energy: 0.524 local terms energy: -114.001478 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -598.378403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506863 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.000 local terms energy: -171.483113 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -582.100140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408050 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.001 local terms energy: -163.562763 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -577.407258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580333 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.000 local terms energy: -161.106391 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -569.594923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816423 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.045 local terms energy: -155.212916 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -570.619557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192231 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.576 local terms energy: -154.871235 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -548.967831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199653 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.001 local terms energy: -141.702078 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -556.447797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809077 (E_RNA) where: Base-Base interactions energy: -403.966 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.004 local terms energy: -152.838210 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.638 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -482.771718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.771718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.021481 (E_RNA) where: Base-Base interactions energy: -358.120 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.029 local terms energy: -125.873235 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -39.927 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -490.712483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.712483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.314475 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.373 local terms energy: -121.258342 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -432.953965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.953965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.809476 (E_RNA) where: Base-Base interactions energy: -317.594 where: short stacking energy: -119.749 Base-Backbone interact. energy: 2.338 local terms energy: -122.553284 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -597.536741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.971189 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.002 local terms energy: -166.021322 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -584.458149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.458149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647347 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.001 local terms energy: -155.253131 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -586.278695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.183822 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.001 local terms energy: -165.173180 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -571.915411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017908 (E_RNA) where: Base-Base interactions energy: -414.300 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.009 local terms energy: -157.709451 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.317 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -563.530836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817327 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.001 local terms energy: -149.782892 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -51.961 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -548.953572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.953572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570787 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.001 local terms energy: -142.571744 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -558.385487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.717309 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.001 local terms energy: -152.501125 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -484.137297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.137297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.926598 (E_RNA) where: Base-Base interactions energy: -356.650 where: short stacking energy: -129.818 Base-Backbone interact. energy: -0.504 local terms energy: -130.772733 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -483.877273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.877273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.724565 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -142.917 Base-Backbone interact. energy: 4.435 local terms energy: -124.989337 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.865 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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -443.468430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.468430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.731516 (E_RNA) where: Base-Base interactions energy: -329.807 where: short stacking energy: -127.283 Base-Backbone interact. energy: 2.521 local terms energy: -120.445781 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -588.036191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145720 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.001 local terms energy: -160.498092 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.440 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -584.660547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754565 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.128 local terms energy: -155.088925 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -582.470570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726906 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.003 local terms energy: -153.287512 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -579.167595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977689 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.124 local terms energy: -161.901345 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -571.681250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.002334 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.001 local terms energy: -157.350203 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -563.808899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091363 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.001 local terms energy: -141.868977 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -545.726564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.726564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090949 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.004 local terms energy: -145.104597 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -493.661823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.981954 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -136.910 Base-Backbone interact. energy: 1.844 local terms energy: -126.778754 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -498.421347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.421347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.161777 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -133.949 Base-Backbone interact. energy: -0.567 local terms energy: -133.119106 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.245 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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -430.402900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.402900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.501558 (E_RNA) where: Base-Base interactions energy: -319.124 where: short stacking energy: -123.853 Base-Backbone interact. energy: 0.100 local terms energy: -118.218779 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -593.734673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094433 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.007 local terms energy: -156.430121 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.204 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: 289 Temperature: 0.950000 Total energy: -584.811146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331084 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.000 local terms energy: -157.353243 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -582.311783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474338 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.002 local terms energy: -158.981365 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.633 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: 289 Temperature: 1.050000 Total energy: -582.925708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.306222 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.002 local terms energy: -162.173492 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.452 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -565.146443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529544 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.003 local terms energy: -159.450699 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -555.209469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.209469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.711710 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.004 local terms energy: -149.278106 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -563.409588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872633 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.001 local terms energy: -150.652781 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -481.168089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.168089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842407 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -131.772 Base-Backbone interact. energy: -1.251 local terms energy: -118.007385 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -483.183563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.183563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.634678 (E_RNA) where: Base-Base interactions energy: -365.037 where: short stacking energy: -135.998 Base-Backbone interact. energy: 3.188 local terms energy: -123.345101 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -455.665533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.665533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.674462 (E_RNA) where: Base-Base interactions energy: -339.316 where: short stacking energy: -127.813 Base-Backbone interact. energy: 1.805 local terms energy: -120.655182 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -592.434410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852050 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.280 local terms energy: -168.452609 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -52.434 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: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -587.848611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.848611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160872 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.001 local terms energy: -161.953143 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -588.903128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447767 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.001 local terms energy: -158.829269 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -581.578911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.822112 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.001 local terms energy: -165.634303 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.085 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -546.900713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741591 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.645 local terms energy: -144.496208 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.191 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -559.927349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381143 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.577 local terms energy: -154.756878 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.144 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -559.055391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486611 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.001 local terms energy: -150.016535 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -47.637 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -496.276607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.276607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.172043 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -134.293 Base-Backbone interact. energy: 2.517 local terms energy: -139.857872 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -480.708346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.708346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.266588 (E_RNA) where: Base-Base interactions energy: -351.362 where: short stacking energy: -121.984 Base-Backbone interact. energy: 0.347 local terms energy: -130.546748 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -451.525187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.525187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.419309 (E_RNA) where: Base-Base interactions energy: -332.798 where: short stacking energy: -120.194 Base-Backbone interact. energy: 0.856 local terms energy: -121.783721 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.277390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382979 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.000 local terms energy: -159.647222 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.033 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -590.589165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913577 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.042 local terms energy: -164.215468 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -585.414931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.414931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889354 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.010 local terms energy: -169.219022 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -588.075707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378198 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.004 local terms energy: -166.253490 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.565 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -559.371487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.699497 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.097 local terms energy: -156.390514 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -48.801 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -564.232022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384859 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.000 local terms energy: -159.566176 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -555.889259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216522 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.052 local terms energy: -136.234983 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -500.713894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926440 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -136.140 Base-Backbone interact. energy: 0.145 local terms energy: -142.977527 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -472.783817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.783817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.911927 (E_RNA) where: Base-Base interactions energy: -352.742 where: short stacking energy: -131.258 Base-Backbone interact. energy: 3.305 local terms energy: -127.281410 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -460.161713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.161713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.292728 (E_RNA) where: Base-Base interactions energy: -342.145 where: short stacking energy: -131.031 Base-Backbone interact. energy: 0.263 local terms energy: -123.321108 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -599.163078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458392 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.000 local terms energy: -166.657280 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -587.082873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699497 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.002 local terms energy: -161.879948 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -583.047634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236549 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -160.196391 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -586.588116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.588116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384518 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.000 local terms energy: -173.648250 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -577.437988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850617 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.001 local terms energy: -155.662938 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -573.415794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.415794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765665 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.041 local terms energy: -158.918878 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -554.896516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.896516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085804 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.634 local terms energy: -153.097147 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -482.316434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.316434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822403 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -126.014 Base-Backbone interact. energy: 1.551 local terms energy: -125.249529 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -501.579087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.579087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.244039 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.214 local terms energy: -139.240261 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -483.284948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.284948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778095 (E_RNA) where: Base-Base interactions energy: -366.460 where: short stacking energy: -134.569 Base-Backbone interact. energy: 5.463 local terms energy: -123.781512 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -595.037811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.037811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264577 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.123 local terms energy: -167.886041 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -52.247 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: 293 Temperature: 0.950000 Total energy: -589.313046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603646 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.007 local terms energy: -161.552987 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -577.112268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.447242 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.145 local terms energy: -156.788813 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.248 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: 293 Temperature: 1.050000 Total energy: -578.081263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233331 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.001 local terms energy: -155.647437 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -579.609643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.765740 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.002 local terms energy: -164.418714 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.559 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -552.899169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.358292 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.005 local terms energy: -142.308571 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.743 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: 293 Temperature: 1.200000 Total energy: -554.000727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.249852 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.004 local terms energy: -144.620692 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -46.463 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -491.155527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.155527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.643864 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.270 local terms energy: -107.242438 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -35.102 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -472.158934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.158934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.295510 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.212 local terms energy: -115.823331 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -469.693453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.693453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.667540 (E_RNA) where: Base-Base interactions energy: -339.317 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.226 local terms energy: -135.124148 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 4.974 (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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -590.483625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707211 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.000 local terms energy: -159.891351 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -50.603 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -593.600830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.600830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800433 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.001 local terms energy: -165.585018 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.677 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -580.721718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873125 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.002 local terms energy: -144.835798 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -574.674157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825073 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.001 local terms energy: -150.133103 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.852 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -566.921735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303266 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -154.929 Base-Backbone interact. energy: 0.033 local terms energy: -152.278536 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -561.074992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229206 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.289 local terms energy: -158.305704 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -558.773942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.773942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898389 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.000 local terms energy: -146.834735 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -47.187 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -504.863310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.863310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.271704 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -139.426 Base-Backbone interact. energy: 3.342 local terms energy: -121.031382 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -38.530 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -468.688804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.688804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.601049 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -122.340 Base-Backbone interact. energy: 0.669 local terms energy: -122.957827 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -9.773 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -464.319297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.319297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.331763 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -120.830 Base-Backbone interact. energy: 1.403 local terms energy: -123.729782 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.948293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184351 (E_RNA) where: Base-Base interactions energy: -423.914 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.001 local terms energy: -175.270027 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -588.752686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198928 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.015 local terms energy: -158.221692 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -580.154700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499475 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.004 local terms energy: -159.056516 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -578.181210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547180 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.001 local terms energy: -154.083565 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -46.009 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: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -564.934819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146768 (E_RNA) where: Base-Base interactions energy: -414.123 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.002 local terms energy: -151.021656 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -48.172 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: 295 Temperature: 1.150000 Total energy: -572.988976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.988976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125550 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.002 local terms energy: -148.771387 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -563.363389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777135 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.122 local terms energy: -150.136652 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.677 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -480.825279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.825279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235765 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -124.245 Base-Backbone interact. energy: 0.461 local terms energy: -139.667453 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.410 (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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -489.270870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.270870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527138 (E_RNA) where: Base-Base interactions energy: -369.251 where: short stacking energy: -140.294 Base-Backbone interact. energy: 0.451 local terms energy: -122.727708 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -451.553354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.553354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.425770 (E_RNA) where: Base-Base interactions energy: -334.693 where: short stacking energy: -124.973 Base-Backbone interact. energy: -0.393 local terms energy: -118.340197 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.468809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.541428 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.002 local terms energy: -161.690101 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -591.029660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200244 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.123 local terms energy: -161.513677 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.810 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: 296 Temperature: 1.000000 Total energy: -589.325359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504776 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.007 local terms energy: -160.407315 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -571.141178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348437 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.001 local terms energy: -149.252375 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -46.303 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -569.433843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659978 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.002 local terms energy: -157.128264 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -52.982 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -564.613301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.018054 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.002 local terms energy: -159.832082 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -563.288647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400197 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.002 local terms energy: -150.475776 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.105 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -455.470779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.470779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.740731 (E_RNA) where: Base-Base interactions energy: -320.216 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.245 local terms energy: -139.278787 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -479.660877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.660877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.197142 (E_RNA) where: Base-Base interactions energy: -349.761 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.525 local terms energy: -132.911165 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 3.536 (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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -481.484342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.484342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.680546 (E_RNA) where: Base-Base interactions energy: -359.717 where: short stacking energy: -130.806 Base-Backbone interact. energy: 1.917 local terms energy: -124.991630 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -590.939705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.939705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967717 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.006 local terms energy: -168.658519 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -593.017364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277981 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.002 local terms energy: -168.890388 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -585.828649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098891 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.017 local terms energy: -160.589453 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.234 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -576.268586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.268586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.803956 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.000 local terms energy: -160.029025 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -564.905739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108761 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.004 local terms energy: -147.659672 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -551.710561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.992913 (E_RNA) where: Base-Base interactions energy: -414.243 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.004 local terms energy: -137.746619 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -552.860211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182504 (E_RNA) where: Base-Base interactions energy: -414.125 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.019 local terms energy: -139.038813 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -489.672185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.672185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556200 (E_RNA) where: Base-Base interactions energy: -366.209 where: short stacking energy: -135.251 Base-Backbone interact. energy: 7.227 local terms energy: -131.574308 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -468.660135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.280748 (E_RNA) where: Base-Base interactions energy: -347.019 where: short stacking energy: -121.732 Base-Backbone interact. energy: -0.943 local terms energy: -121.318510 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -482.063191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.063191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.417417 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -133.043 Base-Backbone interact. energy: 1.959 local terms energy: -129.922723 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -596.321807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599911 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -167.290276 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -597.416676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724725 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.001 local terms energy: -163.278495 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -580.087630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163060 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.004 local terms energy: -164.520968 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -570.036946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094513 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.009 local terms energy: -155.405609 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -571.816778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144943 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.000 local terms energy: -156.809174 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -48.001 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: 298 Temperature: 1.150000 Total energy: -556.211367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558638 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.004 local terms energy: -145.560386 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.597 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -536.307559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.307559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756171 (E_RNA) where: Base-Base interactions energy: -394.071 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.020 local terms energy: -142.664410 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -493.901420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.901420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.295539 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -146.971 Base-Backbone interact. energy: 2.917 local terms energy: -107.525119 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -5.428 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -463.923602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.923602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.969178 (E_RNA) where: Base-Base interactions energy: -348.558 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.365 local terms energy: -119.672268 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -461.868661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.868661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.913795 (E_RNA) where: Base-Base interactions energy: -331.034 where: short stacking energy: -117.765 Base-Backbone interact. energy: -1.076 local terms energy: -134.804641 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.082246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408243 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -168.099157 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -589.735865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.735865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995151 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.004 local terms energy: -165.063851 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -586.959143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152892 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.002 local terms energy: -163.717181 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -576.119011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249317 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.010 local terms energy: -153.981497 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -560.699649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.304065 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.212 local terms energy: -143.743626 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 1.604 (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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -558.951473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311234 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.123 local terms energy: -151.986099 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -532.127554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.249860 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.482 local terms energy: -142.359100 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.461 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -498.432204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.432204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.825356 (E_RNA) where: Base-Base interactions energy: -365.758 where: short stacking energy: -136.561 Base-Backbone interact. energy: -1.490 local terms energy: -131.577072 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -483.560947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.560947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.654437 (E_RNA) where: Base-Base interactions energy: -357.945 where: short stacking energy: -122.188 Base-Backbone interact. energy: -1.066 local terms energy: -127.602250 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -458.061182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.061182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.000700 (E_RNA) where: Base-Base interactions energy: -337.881 where: short stacking energy: -122.959 Base-Backbone interact. energy: 2.441 local terms energy: -124.560847 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -601.230903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381924 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.156 local terms energy: -160.720905 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -589.175135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357344 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.000 local terms energy: -165.179800 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -579.729761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.047333 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.001 local terms energy: -157.712514 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -48.005 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -580.313525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.313525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461876 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.000 local terms energy: -158.148744 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -554.000199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.384836 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.402 local terms energy: -142.191661 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -553.162240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.408272 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.002 local terms energy: -147.185131 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -542.328387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.328387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.728443 (E_RNA) where: Base-Base interactions energy: -403.411 where: short stacking energy: -150.807 Base-Backbone interact. energy: -0.002 local terms energy: -139.315606 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -493.662112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955979 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -133.257 Base-Backbone interact. energy: 5.048 local terms energy: -118.359350 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -39.301 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -481.347591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.347591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.127774 (E_RNA) where: Base-Base interactions energy: -346.632 where: short stacking energy: -131.922 Base-Backbone interact. energy: 0.588 local terms energy: -138.084365 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -39.926 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -444.658730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.658730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.047602 (E_RNA) where: Base-Base interactions energy: -322.043 where: short stacking energy: -115.374 Base-Backbone interact. energy: 0.269 local terms energy: -128.273657 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -599.076775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.076775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191825 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.008 local terms energy: -163.563426 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -580.986811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.298749 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.124 local terms energy: -157.870471 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.788906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986991 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.000 local terms energy: -161.140201 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.686 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -557.510640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.510640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093541 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.083 local terms energy: -148.273013 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -558.219374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.219374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322853 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.000 local terms energy: -139.178020 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.285 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -558.085071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.085071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.150154 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.001 local terms energy: -148.069200 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.219 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: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -550.294687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394384 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.003 local terms energy: -153.633542 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -45.909 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -481.596410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.596410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.576939 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -134.188 Base-Backbone interact. energy: 8.020 local terms energy: -124.987585 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -492.748158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.748158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.197878 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -126.719 Base-Backbone interact. energy: 1.612 local terms energy: -128.886892 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -447.498703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.498703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.221005 (E_RNA) where: Base-Base interactions energy: -327.498 where: short stacking energy: -116.289 Base-Backbone interact. energy: 3.604 local terms energy: -127.327078 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -597.114860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229940 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.001 local terms energy: -169.936115 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -580.315763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479670 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.003 local terms energy: -164.152454 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -592.910896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.910896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.091276 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.003 local terms energy: -163.723746 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.968 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: 302 Temperature: 1.050000 Total energy: -566.140201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.140201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.572901 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.001 local terms energy: -155.222363 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -561.766867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301037 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -151.862 Base-Backbone interact. energy: -0.006 local terms energy: -152.547382 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -565.647509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044343 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.211 local terms energy: -153.256210 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -551.356439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.837518 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.001 local terms energy: -143.599940 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -46.606 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: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -499.657743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835961 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -142.524 Base-Backbone interact. energy: 0.809 local terms energy: -129.481496 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -481.208701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.208701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368731 (E_RNA) where: Base-Base interactions energy: -354.305 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.043 local terms energy: -128.020929 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -38.528 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: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -459.820499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.820499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.549150 (E_RNA) where: Base-Base interactions energy: -346.926 where: short stacking energy: -129.809 Base-Backbone interact. energy: 4.814 local terms energy: -125.437711 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -592.665140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801329 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.002 local terms energy: -164.890911 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.043593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494818 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.003 local terms energy: -162.245324 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -578.753975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188162 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.335 local terms energy: -155.509478 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -567.953413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366003 (E_RNA) where: Base-Base interactions energy: -419.502 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.010 local terms energy: -148.854096 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -558.787798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460320 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.045 local terms energy: -154.569361 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -47.752 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -552.654481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.815959 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.006 local terms energy: -145.321620 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -558.766666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.766666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532220 (E_RNA) where: Base-Base interactions energy: -409.631 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.001 local terms energy: -149.901130 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -496.244271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.244271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.048379 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -140.565 Base-Backbone interact. energy: 3.671 local terms energy: -126.825032 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -473.313663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.313663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218881 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -136.422 Base-Backbone interact. energy: 0.438 local terms energy: -112.985659 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -457.688892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.688892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.348654 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.163 local terms energy: -111.364811 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -611.395400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.395400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677874 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -177.263617 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -590.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569792 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.865646 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -581.499015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669295 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.241 local terms energy: -166.724265 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.990 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -571.616874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849782 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.001 local terms energy: -156.946346 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -569.832797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513950 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.007 local terms energy: -151.646302 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.392 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -547.370390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743192 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.001 local terms energy: -151.016718 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -556.108326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.527788 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.003 local terms energy: -152.499670 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -468.671500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.974183 (E_RNA) where: Base-Base interactions energy: -348.647 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.918 local terms energy: -121.490148 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -466.967406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.967406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.458113 (E_RNA) where: Base-Base interactions energy: -363.010 where: short stacking energy: -126.270 Base-Backbone interact. energy: 2.554 local terms energy: -107.001864 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -35.422 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -477.752064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.752064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.282528 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.285 local terms energy: -130.734597 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -595.358501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606465 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.239 local terms energy: -165.176506 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -585.322447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347702 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.002 local terms energy: -157.010721 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -588.731096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.731096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072461 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -165.515 Base-Backbone interact. energy: 0.021 local terms energy: -167.250674 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -568.095069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295985 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.006 local terms energy: -159.913107 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.496 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: 305 Temperature: 1.100000 Total energy: -566.535643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207458 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.608 local terms energy: -158.354586 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -50.270 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -559.859344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.859344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215094 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.001 local terms energy: -158.212915 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -554.295107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518819 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.002 local terms energy: -144.732633 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -469.519685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.519685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.970957 (E_RNA) where: Base-Base interactions energy: -344.615 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.631 local terms energy: -131.445193 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -467.355842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.355842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.755119 (E_RNA) where: Base-Base interactions energy: -343.751 where: short stacking energy: -130.286 Base-Backbone interact. energy: -0.282 local terms energy: -127.722080 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -465.525358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.525358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.319796 (E_RNA) where: Base-Base interactions energy: -339.381 where: short stacking energy: -127.497 Base-Backbone interact. energy: -0.110 local terms energy: -133.135190 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -596.473261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542521 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.010 local terms energy: -160.559337 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -592.022290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.022290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.194440 (E_RNA) where: Base-Base interactions energy: -433.032 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.002 local terms energy: -160.529260 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -588.527082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839958 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.000 local terms energy: -164.222920 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -564.793466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119121 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.003 local terms energy: -156.869795 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -47.505 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -571.053265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.487579 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.001 local terms energy: -153.774836 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.199 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: 306 Temperature: 1.150000 Total energy: -562.063428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473101 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.664 local terms energy: -156.100204 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -553.872615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.872615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.067503 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.083 local terms energy: -152.816891 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -467.739308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.739308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.039098 (E_RNA) where: Base-Base interactions energy: -342.561 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.087 local terms energy: -127.690818 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -466.418332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.468889 (E_RNA) where: Base-Base interactions energy: -348.512 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.541 local terms energy: -122.415723 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -470.227418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.227418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.894142 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -124.797 Base-Backbone interact. energy: 0.259 local terms energy: -123.834198 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -599.831342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.910817 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -167.909669 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -584.384482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.384482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900452 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.003 local terms energy: -161.535213 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.516 (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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -593.147219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363467 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.004 local terms energy: -163.043178 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -574.330236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661056 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.002 local terms energy: -150.418323 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.714 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -561.983244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459872 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.156 local terms energy: -144.444304 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -48.082 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -556.297920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899217 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.008 local terms energy: -150.670448 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -550.165209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241230 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.012 local terms energy: -150.667147 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -477.882966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.882966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.839508 (E_RNA) where: Base-Base interactions energy: -349.764 where: short stacking energy: -126.177 Base-Backbone interact. energy: 3.447 local terms energy: -138.336136 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -441.514490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.514490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.556827 (E_RNA) where: Base-Base interactions energy: -320.988 where: short stacking energy: -120.554 Base-Backbone interact. energy: -0.285 local terms energy: -124.283337 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -469.828372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.828372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.603462 (E_RNA) where: Base-Base interactions energy: -339.586 where: short stacking energy: -127.941 Base-Backbone interact. energy: -0.265 local terms energy: -133.833336 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -587.254456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437902 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.158 local terms energy: -154.980969 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.888 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -595.632139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700023 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.124 local terms energy: -165.906451 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.636 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -592.856379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024154 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.002 local terms energy: -163.544387 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -573.333211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.093021 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.013 local terms energy: -154.833754 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -564.336400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475684 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.009 local terms energy: -146.364441 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -552.232733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499519 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -150.282 Base-Backbone interact. energy: 0.516 local terms energy: -150.465487 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -553.768613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197234 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.004 local terms energy: -146.434176 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -494.320576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.320576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.114762 (E_RNA) where: Base-Base interactions energy: -367.653 where: short stacking energy: -131.030 Base-Backbone interact. energy: 1.582 local terms energy: -129.044042 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -447.452106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.452106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.113915 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.441 local terms energy: -117.158504 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -472.135181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618172 (E_RNA) where: Base-Base interactions energy: -360.245 where: short stacking energy: -128.970 Base-Backbone interact. energy: 1.599 local terms energy: -119.668421 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -587.272718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676259 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.004 local terms energy: -162.406858 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.271 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -592.066857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208365 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.002 local terms energy: -167.036045 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -51.859 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -577.279423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479876 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.017 local terms energy: -156.165870 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -564.144271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588357 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.001 local terms energy: -145.491866 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -577.895643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200742 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -160.074762 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -559.769430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.630660 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.003 local terms energy: -154.375188 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -542.968927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.968927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.016519 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.002 local terms energy: -152.544403 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -487.518928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.518928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.642745 (E_RNA) where: Base-Base interactions energy: -356.219 where: short stacking energy: -130.257 Base-Backbone interact. energy: -0.072 local terms energy: -133.708472 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -467.899617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.899617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.005299 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -137.882 Base-Backbone interact. energy: 2.156 local terms energy: -112.029603 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -457.914349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.914349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.601530 (E_RNA) where: Base-Base interactions energy: -351.014 where: short stacking energy: -132.332 Base-Backbone interact. energy: 0.802 local terms energy: -114.996692 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.311316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.638326 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.001 local terms energy: -170.687555 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.161 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -578.932028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082358 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.129 local terms energy: -158.801460 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -564.771541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106186 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.028 local terms energy: -151.860914 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -48.525 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: 310 Temperature: 1.050000 Total energy: -575.710132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.710132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038884 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.007 local terms energy: -159.825601 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.717 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: 310 Temperature: 1.100000 Total energy: -571.043752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377631 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.001 local terms energy: -151.078549 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.257 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -568.746085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835499 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.001 local terms energy: -141.757089 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -48.597 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -556.400501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736720 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.595 local terms energy: -144.635509 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.189 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -496.192151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.192151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.437309 (E_RNA) where: Base-Base interactions energy: -364.694 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.457 local terms energy: -133.285746 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 2.245 (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: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -452.235740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.235740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.698559 (E_RNA) where: Base-Base interactions energy: -328.355 where: short stacking energy: -123.108 Base-Backbone interact. energy: 2.144 local terms energy: -132.488157 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -446.084119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.084119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338249 (E_RNA) where: Base-Base interactions energy: -324.239 where: short stacking energy: -114.655 Base-Backbone interact. energy: 0.033 local terms energy: -124.837004 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -594.204858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489926 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.000 local terms energy: -168.192950 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -51.677 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -582.314810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.602141 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.007 local terms energy: -162.815193 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.415 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -570.772297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.772297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281948 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.159 local terms energy: -155.440692 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -579.850747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059775 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.124 local terms energy: -158.239872 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.251 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -566.992724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.992724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405793 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.289 local terms energy: -146.846126 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -563.819309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.819309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163541 (E_RNA) where: Base-Base interactions energy: -405.314 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.239 local terms energy: -159.671314 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -552.097389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527166 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -153.584 Base-Backbone interact. energy: 0.787 local terms energy: -146.371749 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -485.535962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.535962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.041486 (E_RNA) where: Base-Base interactions energy: -354.024 where: short stacking energy: -138.883 Base-Backbone interact. energy: 0.194 local terms energy: -135.528373 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 3.506 (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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -417.730863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.730863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.673187 (E_RNA) where: Base-Base interactions energy: -301.814 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.044 local terms energy: -123.814358 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 7.942 (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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -470.253237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.253237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.416431 (E_RNA) where: Base-Base interactions energy: -339.151 where: short stacking energy: -127.405 Base-Backbone interact. energy: -2.234 local terms energy: -131.031727 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -595.251509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326210 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.048 local terms energy: -164.901421 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.736 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -590.455867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855282 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -167.578778 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -589.827505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164473 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.001 local terms energy: -168.668791 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -567.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655719 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.003 local terms energy: -149.486343 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.917 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -568.114335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.114335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.268804 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.002 local terms energy: -148.164374 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -560.436247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612296 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.005 local terms energy: -148.256930 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -564.472169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619874 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.003 local terms energy: -146.412447 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -484.095748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.095748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722986 (E_RNA) where: Base-Base interactions energy: -359.638 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.200 local terms energy: -130.931036 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -484.990678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.990678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.207623 (E_RNA) where: Base-Base interactions energy: -357.262 where: short stacking energy: -132.603 Base-Backbone interact. energy: 1.008 local terms energy: -136.953585 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -471.366144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.366144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.736390 (E_RNA) where: Base-Base interactions energy: -338.880 where: short stacking energy: -124.414 Base-Backbone interact. energy: 1.700 local terms energy: -135.556069 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -593.116913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.708556 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.124 local terms energy: -158.064432 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -593.659582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031801 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.001 local terms energy: -164.761477 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -581.983953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549766 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.021 local terms energy: -154.810671 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -570.982034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347705 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.010 local terms energy: -154.721699 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -564.103176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.188703 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.002 local terms energy: -140.547311 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.494 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: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -555.826514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555292 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.051 local terms energy: -146.119557 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -45.229 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: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -554.287547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787136 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.001 local terms energy: -149.516481 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -480.339218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.339218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478715 (E_RNA) where: Base-Base interactions energy: -355.052 where: short stacking energy: -130.659 Base-Backbone interact. energy: -0.002 local terms energy: -127.424247 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -501.665036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.665036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.384812 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.421 local terms energy: -134.744211 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -459.942125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.942125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.644178 (E_RNA) where: Base-Base interactions energy: -336.186 where: short stacking energy: -117.554 Base-Backbone interact. energy: 0.139 local terms energy: -124.597119 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -600.860633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.920017 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.000 local terms energy: -162.815318 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -582.860006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.148887 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.000 local terms energy: -154.353120 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -47.313 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -585.037474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.037474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334051 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.011 local terms energy: -159.730135 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -586.045719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270149 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.004 local terms energy: -161.489949 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -49.877 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -560.860300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.860300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204430 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.002 local terms energy: -150.870733 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -564.514025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711907 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.001 local terms energy: -149.971537 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -51.136 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -558.230298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.430765 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.002 local terms energy: -141.643401 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -483.049502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.049502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.242034 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -135.485 Base-Backbone interact. energy: 0.904 local terms energy: -120.654544 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -456.529612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.529612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.045381 (E_RNA) where: Base-Base interactions energy: -346.911 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.038 local terms energy: -114.096617 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -481.684664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.684664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.049736 (E_RNA) where: Base-Base interactions energy: -367.694 where: short stacking energy: -134.649 Base-Backbone interact. energy: 1.000 local terms energy: -115.355287 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -33.372 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -595.133293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.133293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476939 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.002 local terms energy: -160.280545 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -590.491019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733660 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.003 local terms energy: -157.702758 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -587.943226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054848 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.006 local terms energy: -159.703153 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -573.697944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872641 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.034 local terms energy: -159.247969 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.249 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -565.283351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404360 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.001 local terms energy: -155.534139 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.479 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -550.394075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584209 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.413 local terms energy: -137.643568 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -560.695410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.144045 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.002 local terms energy: -140.383523 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -509.579074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.579074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.422872 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -142.846 Base-Backbone interact. energy: 0.652 local terms energy: -134.744854 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -487.531136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.531136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.828740 (E_RNA) where: Base-Base interactions energy: -364.414 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.594 local terms energy: -128.324066 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -483.483063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.483063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.196300 (E_RNA) where: Base-Base interactions energy: -349.712 where: short stacking energy: -127.304 Base-Backbone interact. energy: 0.939 local terms energy: -136.423777 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 1.713 (S_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: 316 Temperature: 0.900000 Total energy: -601.338448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.338448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641441 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.002 local terms energy: -163.933222 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -573.214098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.645383 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.015 local terms energy: -152.126745 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -583.208703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557285 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.055 local terms energy: -161.702967 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.893 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -570.093215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.093215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669420 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.004 local terms energy: -148.982604 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -556.981278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.729901 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.045 local terms energy: -150.228583 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -566.655517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963882 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.000 local terms energy: -154.449125 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -547.345706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767334 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.002 local terms energy: -137.774122 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.707 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -521.558925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.558925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638013 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -135.434 Base-Backbone interact. energy: 1.468 local terms energy: -152.293008 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -485.467431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.467431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.407766 (E_RNA) where: Base-Base interactions energy: -372.157 where: short stacking energy: -138.312 Base-Backbone interact. energy: 0.341 local terms energy: -116.592271 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 2.940 (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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -463.306404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.306404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352541 (E_RNA) where: Base-Base interactions energy: -342.802 where: short stacking energy: -125.383 Base-Backbone interact. energy: 0.226 local terms energy: -122.776962 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -597.072551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221096 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.001 local terms energy: -167.263820 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.906 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -582.752000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116909 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.022 local terms energy: -167.723140 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.507 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -579.996494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.996494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114869 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.001 local terms energy: -154.814425 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -567.578905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800621 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.486 local terms energy: -142.234261 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -44.443 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: 317 Temperature: 1.100000 Total energy: -562.906711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275689 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.001 local terms energy: -145.746370 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -552.702008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032068 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.002 local terms energy: -150.305378 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -549.436117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.436117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877980 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.003 local terms energy: -143.854673 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.132 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -480.578667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.594949 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.501 local terms energy: -121.408976 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -515.446729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.446729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.077478 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.307 local terms energy: -140.711889 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -464.671074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.671074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.417762 (E_RNA) where: Base-Base interactions energy: -341.566 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.910 local terms energy: -124.942358 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -599.390719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.390719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.431855 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.001 local terms energy: -170.461656 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -590.607607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.607607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.926450 (E_RNA) where: Base-Base interactions energy: -430.456 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.001 local terms energy: -160.469458 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -47.764 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: 318 Temperature: 1.000000 Total energy: -571.268170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747267 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.001 local terms energy: -159.762915 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -566.924600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075731 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.005 local terms energy: -146.716581 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -47.817 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -566.215665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703049 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.001 local terms energy: -157.070657 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -554.557067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.557067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.841856 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.047 local terms energy: -148.578258 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -500.772975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.772975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.414435 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -134.152 Base-Backbone interact. energy: 1.938 local terms energy: -133.819067 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -543.563455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.771372 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.037 local terms energy: -140.668217 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -497.610766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.610766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.311955 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -134.821 Base-Backbone interact. energy: 0.708 local terms energy: -133.178192 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -476.194378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.194378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.144925 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.546 local terms energy: -110.696502 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -35.001 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -603.190378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.190378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656481 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.003 local terms energy: -163.492487 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -591.642701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774779 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.240 local terms energy: -162.735908 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -579.032998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115370 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.001 local terms energy: -146.941350 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.947 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -571.274619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442219 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.240 local terms energy: -145.884227 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -567.111121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.111121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328438 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.002 local terms energy: -143.643181 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -554.859523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085974 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.002 local terms energy: -138.228552 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -494.234583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.234583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.631942 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.025 local terms energy: -118.610395 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -534.636118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.387872 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -143.979 Base-Backbone interact. energy: -0.002 local terms energy: -143.704716 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -511.559409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554356 (E_RNA) where: Base-Base interactions energy: -384.288 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.028 local terms energy: -128.238173 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -43.710 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -481.009875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.009875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.834791 (E_RNA) where: Base-Base interactions energy: -355.882 where: short stacking energy: -131.855 Base-Backbone interact. energy: 0.247 local terms energy: -131.199952 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -600.949410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.949410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.068411 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.001 local terms energy: -163.098676 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.514 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: 320 Temperature: 0.950000 Total energy: -578.766175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.154252 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.002 local terms energy: -161.082488 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -582.515059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.634040 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.550 local terms energy: -155.877605 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.478 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -571.386644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924388 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.008 local terms energy: -147.954355 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -566.456163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886298 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.004 local terms energy: -156.081690 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.717 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: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -561.457705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913072 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -153.637 Base-Backbone interact. energy: 0.433 local terms energy: -154.094091 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -551.790770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937387 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.001 local terms energy: -140.289591 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -483.742923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.742923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.863031 (E_RNA) where: Base-Base interactions energy: -359.417 where: short stacking energy: -130.679 Base-Backbone interact. energy: -0.308 local terms energy: -127.137695 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -520.783384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.783384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.076299 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.005 local terms energy: -136.515449 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -492.159215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.159215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.845577 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -134.340 Base-Backbone interact. energy: 1.061 local terms energy: -116.033063 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -34.807 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -600.820672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.820672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185995 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.000 local terms energy: -170.289710 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -588.909515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001486 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.000 local terms energy: -159.357419 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.092 (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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -579.702587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781725 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.001 local terms energy: -147.859473 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.343 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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -572.628721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912765 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.002 local terms energy: -153.555267 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -572.269540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740325 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.243 local terms energy: -161.676626 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.247 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: 321 Temperature: 1.150000 Total energy: -555.609271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.960707 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.049 local terms energy: -151.478104 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.003701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.003701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.405557 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.006 local terms energy: -149.793111 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -526.866984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586515 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -143.240 Base-Backbone interact. energy: 0.236 local terms energy: -134.107972 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -501.240795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.240795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.641355 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -133.978 Base-Backbone interact. energy: 2.153 local terms energy: -137.529989 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -479.342938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.342938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.127294 (E_RNA) where: Base-Base interactions energy: -352.733 where: short stacking energy: -128.380 Base-Backbone interact. energy: 1.842 local terms energy: -129.235969 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -589.194931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226195 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.044 local terms energy: -154.692539 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -598.068712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266077 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.000 local terms energy: -167.062268 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -569.014307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130748 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.281 local terms energy: -153.865253 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -571.017807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267664 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.239 local terms energy: -151.771780 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -567.599272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.796303 (E_RNA) where: Base-Base interactions energy: -418.191 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.022 local terms energy: -149.583663 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -564.264051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.565520 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.002 local terms energy: -147.730402 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -543.041452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.041452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359466 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.005 local terms energy: -139.673894 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -523.205693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.205693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647765 (E_RNA) where: Base-Base interactions energy: -380.022 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.571 local terms energy: -143.054993 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -501.976216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.976216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094438 (E_RNA) where: Base-Base interactions energy: -376.985 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.365 local terms energy: -125.744682 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -473.512170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.512170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.209289 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -135.637 Base-Backbone interact. energy: 0.104 local terms energy: -120.441735 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -589.820289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042611 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.061 local terms energy: -162.961448 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -45.631 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -596.975001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408838 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.282 local terms energy: -165.911550 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.835 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -561.645584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.645584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068554 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.002 local terms energy: -142.608803 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -43.230 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -581.913430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330013 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.123 local terms energy: -161.832574 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -566.645329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.645329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385571 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.049 local terms energy: -153.184532 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.581 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -564.837153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391590 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.001 local terms energy: -152.133140 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -548.381974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861702 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.003 local terms energy: -136.849488 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -518.498822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.498822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854639 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.053 local terms energy: -132.391422 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -499.942522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.942522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.619538 (E_RNA) where: Base-Base interactions energy: -378.420 where: short stacking energy: -138.077 Base-Backbone interact. energy: -1.308 local terms energy: -120.892422 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -38.717 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: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -473.604155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.604155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.188017 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -131.612 Base-Backbone interact. energy: 0.668 local terms energy: -130.175495 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.918 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.266319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514663 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.001 local terms energy: -173.779539 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.841 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -589.927188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.927188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315408 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.007 local terms energy: -166.726931 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.218 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -577.862234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.615772 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.001 local terms energy: -163.652000 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -50.905 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -543.501908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904798 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.123 local terms energy: -131.874350 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -566.015952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132165 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.002 local terms energy: -151.237344 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.604 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: 324 Temperature: 1.150000 Total energy: -575.776254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986238 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.010 local terms energy: -155.397018 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.441 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -523.396544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.396544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480809 (E_RNA) where: Base-Base interactions energy: -391.431 where: short stacking energy: -140.652 Base-Backbone interact. energy: 0.107 local terms energy: -132.156510 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -42.617 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -548.292994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.194336 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -147.388 Base-Backbone interact. energy: -0.001 local terms energy: -150.028594 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -474.926813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.926813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886491 (E_RNA) where: Base-Base interactions energy: -354.517 where: short stacking energy: -130.171 Base-Backbone interact. energy: 2.803 local terms energy: -125.172064 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 1.960 (S_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: 324 Temperature: 1.350000 Total energy: -477.480063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.480063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.514817 (E_RNA) where: Base-Base interactions energy: -344.101 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.332 local terms energy: -134.081820 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -592.169983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294211 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.002 local terms energy: -164.749677 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -587.124095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399940 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.004 local terms energy: -156.418921 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -586.578363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683156 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.001 local terms energy: -156.797786 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -48.883 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -572.518754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.518754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656572 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.006 local terms energy: -165.861701 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -50.144 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: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -545.571166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.571166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.298790 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.001 local terms energy: -151.276627 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.019 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -547.947157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586945 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.138 local terms energy: -149.020119 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -537.332044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760834 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.064 local terms energy: -148.744654 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -555.256944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.256944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.633549 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.001 local terms energy: -147.013184 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.772 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: 325 Temperature: 1.300000 Total energy: -470.361761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.679651 (E_RNA) where: Base-Base interactions energy: -347.130 where: short stacking energy: -130.321 Base-Backbone interact. energy: 6.942 local terms energy: -135.338658 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -487.100895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.100895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.417644 (E_RNA) where: Base-Base interactions energy: -373.057 where: short stacking energy: -129.829 Base-Backbone interact. energy: 7.445 local terms energy: -121.805017 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.565267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.622391 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.002 local terms energy: -161.551714 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -592.746852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022659 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -165.201369 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -575.957474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.244467 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.000 local terms energy: -161.400665 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.280 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -576.899977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262716 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.290 local terms energy: -152.681080 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -565.066314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270406 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.130 local terms energy: -151.141389 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -551.216270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.216270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403388 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.020 local terms energy: -139.056249 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -522.752105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248097 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.005 local terms energy: -139.511862 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -542.749530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.148076 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.000 local terms energy: -145.305471 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -487.841368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.841368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605230 (E_RNA) where: Base-Base interactions energy: -353.190 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.445 local terms energy: -135.970032 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -465.618708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.242714 (E_RNA) where: Base-Base interactions energy: -340.779 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.832 local terms energy: -128.643208 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -595.500255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611060 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.122 local terms energy: -163.717173 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -596.905820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369090 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.000 local terms energy: -167.315215 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -574.160679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.160679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214258 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.000 local terms energy: -156.397114 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.230 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -566.920070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153771 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.005 local terms energy: -148.948837 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -558.904841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.021400 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.000 local terms energy: -149.096377 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -562.140142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.337674 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.002 local terms energy: -158.624091 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -537.854602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.854602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000025 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.010 local terms energy: -132.447556 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -47.736 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: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -548.754234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.754234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.014726 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.002 local terms energy: -135.010699 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -470.806095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.806095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.664985 (E_RNA) where: Base-Base interactions energy: -352.887 where: short stacking energy: -135.274 Base-Backbone interact. energy: -0.373 local terms energy: -120.405167 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -453.820104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875795 (E_RNA) where: Base-Base interactions energy: -331.924 where: short stacking energy: -128.801 Base-Backbone interact. energy: 0.431 local terms energy: -124.383741 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -592.319241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735939 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.696 local terms energy: -167.624547 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.862 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -590.983836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110114 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.021 local terms energy: -162.918087 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -579.053670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.363713 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.002 local terms energy: -153.281235 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -557.584181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013711 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -150.139327 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -574.222462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.222462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.554942 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.002 local terms energy: -160.695956 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -563.358265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562403 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.243 local terms energy: -142.942323 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -566.586659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.970065 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -159.029674 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -45.442 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: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -532.598101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.598101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.079539 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.046 local terms energy: -134.754491 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -45.901 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -444.425565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.425565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.100982 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -125.237 Base-Backbone interact. energy: 1.836 local terms energy: -116.816412 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -470.666428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.666428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.696105 (E_RNA) where: Base-Base interactions energy: -342.510 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.355 local terms energy: -136.831023 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 9.030 (S_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: 329 Temperature: 0.900000 Total energy: -597.912097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128150 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.004 local terms energy: -161.291321 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -578.636880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.111197 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.003 local terms energy: -153.249531 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -579.969406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.969406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101541 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.000 local terms energy: -157.940623 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -555.027521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.027521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237864 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.020 local terms energy: -139.869426 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -46.477 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: 329 Temperature: 1.100000 Total energy: -565.062932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351510 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.404 local terms energy: -152.467115 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -562.822083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.822083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.216802 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.014 local terms energy: -145.953318 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -570.859111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141993 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.010 local terms energy: -154.154787 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -550.113615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.528245 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.016 local terms energy: -148.866445 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -455.718022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.236605 (E_RNA) where: Base-Base interactions energy: -332.784 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.045 local terms energy: -125.407518 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -478.035436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.035436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.669666 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -135.805 Base-Backbone interact. energy: 3.638 local terms energy: -129.994333 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -594.496760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896487 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.000 local terms energy: -166.331119 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -582.966923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259592 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.043 local terms energy: -163.869802 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -578.630266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940014 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -153.927891 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.827 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -564.502540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.860303 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.020 local terms energy: -151.741265 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.995 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -542.428853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.428853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708025 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.002 local terms energy: -142.755966 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.279 (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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -558.958094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.958094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.059902 (E_RNA) where: Base-Base interactions energy: -407.051 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.001 local terms energy: -153.575190 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -547.653002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.653002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037252 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.007 local terms energy: -148.072332 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -544.039159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.798626 (E_RNA) where: Base-Base interactions energy: -406.155 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.673 local terms energy: -137.971120 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -473.314834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.314834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.488547 (E_RNA) where: Base-Base interactions energy: -355.217 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.089 local terms energy: -119.182113 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -486.617332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.617332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522332 (E_RNA) where: Base-Base interactions energy: -365.023 where: short stacking energy: -138.389 Base-Backbone interact. energy: 0.052 local terms energy: -130.551608 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -586.220893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460822 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.002 local terms energy: -163.898659 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.817 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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -592.089240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.089240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169328 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.001 local terms energy: -162.220643 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.836 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -578.405450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.585030 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.001 local terms energy: -156.931629 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -558.710178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988757 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.125 local terms energy: -146.258407 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -554.669244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.887630 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.003 local terms energy: -150.509424 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.293 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -566.283860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.459272 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.001 local terms energy: -153.781998 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -561.739155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168053 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.073 local terms energy: -154.018646 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -547.211788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.444863 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.002 local terms energy: -130.344698 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -44.302 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -467.394125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.394125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.681929 (E_RNA) where: Base-Base interactions energy: -357.036 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.184 local terms energy: -112.015608 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -451.429965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.429965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.966493 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.401 local terms energy: -114.235074 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -599.485294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.485294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585912 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.001 local terms energy: -163.196150 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -582.431984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486307 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -158.868 Base-Backbone interact. energy: 0.661 local terms energy: -157.611652 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -576.221110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636880 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.001 local terms energy: -155.857814 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -565.933230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219747 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.001 local terms energy: -156.939805 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.272 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -567.513582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894597 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.023 local terms energy: -155.787627 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -547.119436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.119436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410943 (E_RNA) where: Base-Base interactions energy: -401.445 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.002 local terms energy: -148.514632 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -563.512121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847900 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.003 local terms energy: -146.863527 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -552.346605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.493048 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.006 local terms energy: -144.166014 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.229 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -488.253983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.253983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.289944 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -135.743 Base-Backbone interact. energy: 0.175 local terms energy: -118.777737 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -452.877959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.877959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.491930 (E_RNA) where: Base-Base interactions energy: -347.681 where: short stacking energy: -127.130 Base-Backbone interact. energy: 2.227 local terms energy: -111.038134 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -605.684318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.815995 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -172.295559 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -579.766159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.846954 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.003 local terms energy: -153.812263 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.756 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -582.735102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.735102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915036 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.003 local terms energy: -157.870416 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -565.048980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.048980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293151 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.001 local terms energy: -151.145797 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -579.536744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.773256 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.002 local terms energy: -153.819486 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.353 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -571.989745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328729 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.002 local terms energy: -152.748254 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -551.535449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.535449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743021 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.191 local terms energy: -143.323298 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -47.820 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -542.255630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561962 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.049 local terms energy: -142.112945 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -496.650643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.650643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.798654 (E_RNA) where: Base-Base interactions energy: -361.433 where: short stacking energy: -125.668 Base-Backbone interact. energy: 0.834 local terms energy: -137.644849 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -484.441626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.441626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.502478 (E_RNA) where: Base-Base interactions energy: -355.139 where: short stacking energy: -131.671 Base-Backbone interact. energy: 0.277 local terms energy: -134.145298 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -601.360099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601444 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.002 local terms energy: -169.144269 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -593.847657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121824 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.122 local terms energy: -169.747311 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -53.553 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -577.359638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457226 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.413 local terms energy: -160.012029 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.707 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -582.099549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.099549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252310 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -161.313 Base-Backbone interact. energy: 0.035 local terms energy: -157.266473 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -562.273551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.273551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446230 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.199 local terms energy: -156.492157 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -558.743074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.743074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023834 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.004 local terms energy: -146.667440 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -48.178 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -551.988167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.988167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568775 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.065 local terms energy: -151.565429 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -566.494304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948252 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.002 local terms energy: -155.332192 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.287 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -483.784237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.784237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.898275 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -133.729 Base-Backbone interact. energy: 0.730 local terms energy: -134.939161 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 5.114 (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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -467.807746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.807746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.528540 (E_RNA) where: Base-Base interactions energy: -354.799 where: short stacking energy: -127.086 Base-Backbone interact. energy: 1.379 local terms energy: -115.109000 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -35.984 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -605.734268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.889205 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.002 local terms energy: -166.630185 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -582.871960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059605 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.006 local terms energy: -155.182460 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -50.498 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -588.295406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.738666 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.002 local terms energy: -160.454926 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -572.884509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312327 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.083 local terms energy: -155.943959 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.304 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -582.257402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575482 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.004 local terms energy: -155.802748 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -51.920 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -569.106436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.106436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665589 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.000 local terms energy: -155.235895 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.559 (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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -549.938565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.220078 (E_RNA) where: Base-Base interactions energy: -398.470 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.002 local terms energy: -151.748221 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -540.045050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132092 (E_RNA) where: Base-Base interactions energy: -406.138 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.030 local terms energy: -133.964232 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.368 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -489.669146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.669146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615666 (E_RNA) where: Base-Base interactions energy: -352.135 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.056 local terms energy: -139.424549 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -486.473603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.473603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.776632 (E_RNA) where: Base-Base interactions energy: -366.767 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.401 local terms energy: -120.608903 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -590.572251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791277 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.002 local terms energy: -161.135963 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.734 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -590.042681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.064614 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.008 local terms energy: -165.438420 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -576.930936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.930936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347767 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.000 local terms energy: -152.268908 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.890 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -579.232132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911469 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.012 local terms energy: -155.061447 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -570.074446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444972 (E_RNA) where: Base-Base interactions energy: -416.282 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.000 local terms energy: -154.162712 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.790 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: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -564.517222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017312 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.322 local terms energy: -146.533968 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.198 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: 336 Temperature: 1.200000 Total energy: -556.817122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.817122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.166012 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.002 local terms energy: -151.679532 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.465 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -542.700169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.700169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849486 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.002 local terms energy: -148.032870 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.049 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -486.414019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.414019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563097 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.330 local terms energy: -128.607726 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -478.177508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.177508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.379380 (E_RNA) where: Base-Base interactions energy: -354.575 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.594 local terms energy: -125.210898 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -589.427571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663656 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.003 local terms energy: -155.620970 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -586.761934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832584 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.004 local terms energy: -164.934143 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -585.547150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793641 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.003 local terms energy: -162.215342 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.164 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: 337 Temperature: 1.050000 Total energy: -572.596684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815587 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.001 local terms energy: -149.022315 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -549.076741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.076741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.456351 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.075 local terms energy: -136.577461 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -548.473365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.059964 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.005 local terms energy: -144.235461 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.163 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -549.501245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.501245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862750 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.001 local terms energy: -147.430568 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -534.045636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.045636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873514 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -153.163 Base-Backbone interact. energy: 8.584 local terms energy: -138.333887 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -492.873660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.312864 (E_RNA) where: Base-Base interactions energy: -368.612 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.208 local terms energy: -124.492926 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -489.233066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.233066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076436 (E_RNA) where: Base-Base interactions energy: -370.272 where: short stacking energy: -137.191 Base-Backbone interact. energy: 0.733 local terms energy: -120.537371 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.860596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.003836 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.000 local terms energy: -159.786500 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.398 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -586.562086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.562086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646698 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.001 local terms energy: -162.521801 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -585.465485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859946 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.005 local terms energy: -166.517997 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.538 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: 338 Temperature: 1.050000 Total energy: -580.988038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095817 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.001 local terms energy: -167.704913 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.764 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -558.646457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.959936 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.002 local terms energy: -146.139673 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -537.067239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.067239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270454 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.047 local terms energy: -138.214284 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -561.558009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157731 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.001 local terms energy: -149.689890 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.871 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -550.485976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.485976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039315 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.017 local terms energy: -146.419840 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -51.077 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: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -498.394475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.394475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663310 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -132.480 Base-Backbone interact. energy: -1.834 local terms energy: -142.983061 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 1.269 (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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -488.313760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.313760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.075450 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -130.497 Base-Backbone interact. energy: 0.211 local terms energy: -124.533722 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -37.362 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -598.389196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.625943 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.002 local terms energy: -167.016617 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -49.619 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: 339 Temperature: 0.950000 Total energy: -590.058411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241710 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.019 local terms energy: -160.483578 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.094967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.317748 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.297 local terms energy: -166.483478 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -562.537371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.110517 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.015 local terms energy: -151.778380 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -570.084718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236737 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.006 local terms energy: -155.341979 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -562.641693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.177189 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.001 local terms energy: -149.504275 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -542.916897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.133042 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.013 local terms energy: -142.557326 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -45.449 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: 339 Temperature: 1.250000 Total energy: -539.295535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.713937 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.001 local terms energy: -136.583632 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -46.278 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -495.213945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.213945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.590169 (E_RNA) where: Base-Base interactions energy: -369.786 where: short stacking energy: -132.670 Base-Backbone interact. energy: -1.310 local terms energy: -125.494140 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -494.889247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.889247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924413 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -138.518 Base-Backbone interact. energy: 5.911 local terms energy: -132.133664 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -596.149135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.267035 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.001 local terms energy: -155.683060 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.392 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -589.003935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222961 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.002 local terms energy: -155.905981 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -586.680612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992059 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.016 local terms energy: -164.225467 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.728 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: 340 Temperature: 1.050000 Total energy: -570.638703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.638703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146012 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.002 local terms energy: -160.809989 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.456 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -568.886181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.886181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785474 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.002 local terms energy: -158.591042 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -51.955 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -560.763327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.763327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071895 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -160.019 Base-Backbone interact. energy: 1.051 local terms energy: -141.941239 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -48.742 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -554.563447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.563447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.513280 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.003 local terms energy: -153.510095 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -540.588808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235076 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.001 local terms energy: -144.983124 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -496.295110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.295110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.363060 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -133.911 Base-Backbone interact. energy: 1.177 local terms energy: -126.186885 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -495.263729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.263729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.080805 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -139.665 Base-Backbone interact. energy: 5.623 local terms energy: -122.646637 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -599.761903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.761903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.796940 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.000 local terms energy: -162.539036 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -591.884610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904779 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.133 local terms energy: -156.594929 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -584.428764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761801 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.001 local terms energy: -162.031417 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -571.092197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273497 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.001 local terms energy: -155.309587 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -565.054528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300057 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.001 local terms energy: -156.015688 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.600 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -573.212168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.926321 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.001 local terms energy: -154.563151 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.862 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -557.666308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.189418 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.240 local terms energy: -149.959982 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.523 (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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -522.534413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.982243 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.003 local terms energy: -133.936647 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -505.299058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.873805 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -140.946 Base-Backbone interact. energy: 0.142 local terms energy: -129.909487 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -459.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.430937 (E_RNA) where: Base-Base interactions energy: -341.889 where: short stacking energy: -124.049 Base-Backbone interact. energy: -1.121 local terms energy: -120.420399 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -34.821 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -606.964507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054431 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.000 local terms energy: -166.722893 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -599.006126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205167 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.587 local terms energy: -166.073804 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.199 (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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -581.482576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.634006 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.042 local terms energy: -157.145344 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -577.662122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089361 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.006 local terms energy: -162.687978 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -556.725217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.725217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089087 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.032 local terms energy: -144.017959 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -46.976 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -570.100392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335632 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.017 local terms energy: -149.254147 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -536.561212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374669 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.001 local terms energy: -138.922876 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -558.913149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318152 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.241 local terms energy: -143.053670 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -50.043 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: 342 Temperature: 1.300000 Total energy: -489.179752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.179752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.341610 (E_RNA) where: Base-Base interactions energy: -368.230 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.655 local terms energy: -123.456371 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -491.779055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.779055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.257588 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -138.403 Base-Backbone interact. energy: 3.635 local terms energy: -122.434362 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -40.162 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: 343 Temperature: 0.900000 Total energy: -599.297939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363531 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.004 local terms energy: -164.096710 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -589.211316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568510 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.001 local terms energy: -153.084453 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -587.591646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775913 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.001 local terms energy: -163.966147 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -574.936064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199260 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.000 local terms energy: -156.964426 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.984 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: 343 Temperature: 1.100000 Total energy: -560.990248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107043 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.042 local terms energy: -151.548819 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.156923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.648303 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.002 local terms energy: -148.976284 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -50.693 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -537.474807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.474807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172261 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.001 local terms energy: -131.669616 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -46.488 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -536.611040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.611040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.108656 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.002 local terms energy: -148.768473 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -501.249260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.249260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.215351 (E_RNA) where: Base-Base interactions energy: -378.819 where: short stacking energy: -139.153 Base-Backbone interact. energy: 2.420 local terms energy: -125.817012 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -491.211644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.418462 (E_RNA) where: Base-Base interactions energy: -365.761 where: short stacking energy: -134.981 Base-Backbone interact. energy: 1.131 local terms energy: -127.788289 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -596.224710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276769 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.122 local terms energy: -165.617405 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.543 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -589.077569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184470 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.303 local terms energy: -154.531205 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -53.024 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -581.834453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995872 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.002 local terms energy: -156.144212 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -585.321109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414444 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.279 local terms energy: -166.946211 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -563.973193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.151436 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.042 local terms energy: -154.841015 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -552.022460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.280942 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.005 local terms energy: -141.925790 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.258 (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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -536.260966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.566768 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -137.341 Base-Backbone interact. energy: 0.591 local terms energy: -152.380791 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -539.470197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.470197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506225 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.158 local terms energy: -133.005996 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -47.151 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -494.206577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.206577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.747709 (E_RNA) where: Base-Base interactions energy: -374.249 where: short stacking energy: -136.919 Base-Backbone interact. energy: 1.510 local terms energy: -122.008355 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -472.432739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.432739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.078603 (E_RNA) where: Base-Base interactions energy: -338.015 where: short stacking energy: -119.613 Base-Backbone interact. energy: 2.835 local terms energy: -139.898133 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 2.646 (S_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: 345 Temperature: 0.900000 Total energy: -598.720276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.049475 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.000 local terms energy: -166.189341 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.554 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: 345 Temperature: 0.950000 Total energy: -594.168622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271800 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -166.465472 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -52.309 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -578.350278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904603 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.001 local terms energy: -159.987300 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -581.831814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985313 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.041 local terms energy: -154.624059 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -557.109763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.109763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.570227 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.001 local terms energy: -148.796821 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -566.475093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905072 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.003 local terms energy: -154.544305 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -545.641820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.059975 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.004 local terms energy: -139.848171 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -505.938305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.938305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709774 (E_RNA) where: Base-Base interactions energy: -382.115 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.785 local terms energy: -124.232643 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -518.453637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.099585 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.004 local terms energy: -141.083669 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -48.201 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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -464.758586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.758586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.354665 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -121.165 Base-Backbone interact. energy: 1.957 local terms energy: -125.240056 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 3.596 (S_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: 346 Temperature: 0.900000 Total energy: -597.216405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.216405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838164 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.002 local terms energy: -167.025658 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -591.713571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951597 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.000 local terms energy: -167.325468 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -582.635786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.635786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881091 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.003 local terms energy: -164.047273 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.365 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -567.525730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.677049 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.010 local terms energy: -151.090048 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -46.762 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -549.496566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.496566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557718 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.027 local terms energy: -142.916399 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -566.512251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.917613 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.005 local terms energy: -153.577683 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.255 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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -511.251511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.251511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.678844 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -147.567 Base-Backbone interact. energy: 0.009 local terms energy: -127.783091 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -535.865230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.865230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.897546 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.006 local terms energy: -146.411833 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -533.363623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.893204 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.004 local terms energy: -131.018011 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.453 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -480.794357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.794357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.384371 (E_RNA) where: Base-Base interactions energy: -352.346 where: short stacking energy: -127.001 Base-Backbone interact. energy: 2.096 local terms energy: -134.134139 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 3.590 (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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -596.724979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964611 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.287 local terms energy: -166.137223 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.982 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -589.595109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.595109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.717923 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.001 local terms energy: -163.128694 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -576.607500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.607500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122582 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.003 local terms energy: -149.639878 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -567.691424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898713 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.003 local terms energy: -150.436339 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -48.151 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -574.093727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666987 (E_RNA) where: Base-Base interactions energy: -420.712 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.158 local terms energy: -153.796972 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978175 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.002 local terms energy: -151.325077 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.144 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -523.777726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.777726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.968677 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -147.057 Base-Backbone interact. energy: 7.561 local terms energy: -138.800860 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -539.169774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.169774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928473 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.019 local terms energy: -138.245929 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -543.621573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.929781 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.043 local terms energy: -135.794946 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -49.833 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -464.281105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.281105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.149573 (E_RNA) where: Base-Base interactions energy: -338.902 where: short stacking energy: -124.570 Base-Backbone interact. energy: -1.482 local terms energy: -126.765702 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -598.064926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256461 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.000 local terms energy: -162.126199 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -50.948 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -585.245635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489726 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.280 local terms energy: -156.572436 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -572.370190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814828 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.122 local terms energy: -151.929894 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -46.490 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: 348 Temperature: 1.050000 Total energy: -574.277746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798680 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.005 local terms energy: -163.878712 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -568.726138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.726138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989979 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.003 local terms energy: -148.799543 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -562.758366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881498 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -149.662977 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -554.019013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152468 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.002 local terms energy: -145.540271 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -47.783 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -497.309116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.309116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733945 (E_RNA) where: Base-Base interactions energy: -371.534 where: short stacking energy: -136.207 Base-Backbone interact. energy: 0.514 local terms energy: -126.713853 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -516.202216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.202216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524068 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.035 local terms energy: -139.517400 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.224 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -448.135460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.135460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.398559 (E_RNA) where: Base-Base interactions energy: -333.152 where: short stacking energy: -119.605 Base-Backbone interact. energy: -1.121 local terms energy: -115.125403 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -598.606396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.606396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.760183 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.002 local terms energy: -163.600892 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -51.383 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -591.211685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387553 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.001 local terms energy: -157.545722 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.838 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -581.612089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745872 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.041 local terms energy: -159.357800 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.440 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -571.210065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706163 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.003 local terms energy: -153.720423 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -579.877554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128846 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.044 local terms energy: -162.046863 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -539.890479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201426 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.002 local terms energy: -131.072348 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -47.412 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -545.576181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.960546 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.001 local terms energy: -147.448407 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -523.808858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.808858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215520 (E_RNA) where: Base-Base interactions energy: -394.208 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.090 local terms energy: -129.917488 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -42.304 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -482.338030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.338030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833308 (E_RNA) where: Base-Base interactions energy: -353.883 where: short stacking energy: -131.251 Base-Backbone interact. energy: -1.810 local terms energy: -136.140209 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -473.944336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.721925 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.722 local terms energy: -112.741756 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.943 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -592.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224131 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.000 local terms energy: -163.073589 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.370 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -593.244245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357461 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.001 local terms energy: -163.727265 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -51.255 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -581.637120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699781 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.122 local terms energy: -160.053125 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.675 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -580.948981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076862 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.000 local terms energy: -154.824255 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.988 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -564.093510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268003 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.004 local terms energy: -143.299907 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.725 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -543.586731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.586731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862098 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.046 local terms energy: -121.749431 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -548.875675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.875675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.310026 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.002 local terms energy: -140.961653 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -522.521013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087806 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.593 local terms energy: -136.756467 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -488.738925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.738925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.574068 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.537 local terms energy: -126.958930 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -457.105867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.105867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.872293 (E_RNA) where: Base-Base interactions energy: -344.433 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.560 local terms energy: -113.879356 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -590.281340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.281340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509466 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.001 local terms energy: -164.796939 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -47.711 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: 351 Temperature: 0.950000 Total energy: -595.206771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522681 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.002 local terms energy: -164.308473 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.420 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -584.412816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651394 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.000 local terms energy: -162.955999 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -580.575787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.575787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812220 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.003 local terms energy: -159.325299 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -52.674 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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -578.963107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.963107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236510 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.003 local terms energy: -154.619136 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -563.292493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.292493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.475047 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.318 local terms energy: -159.295830 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -51.022 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -543.733226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446678 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.009 local terms energy: -136.977026 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -48.351 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: 351 Temperature: 1.250000 Total energy: -531.867479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.867479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.288397 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.011 local terms energy: -127.612586 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -45.585 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -470.110621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.346782 (E_RNA) where: Base-Base interactions energy: -369.984 where: short stacking energy: -135.969 Base-Backbone interact. energy: 6.965 local terms energy: -108.327463 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -5.510 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -455.516417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.439691 (E_RNA) where: Base-Base interactions energy: -337.165 where: short stacking energy: -124.687 Base-Backbone interact. energy: -0.961 local terms energy: -119.313610 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -34.267 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -606.646159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787752 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.001 local terms energy: -167.834117 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -591.795482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990060 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.001 local terms energy: -170.613802 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -589.997058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.997058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127135 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.457386 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.594 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -574.995612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048868 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.006 local terms energy: -159.123984 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -570.094055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545053 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.652 local terms energy: -154.511879 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -576.651886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912870 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.001 local terms energy: -164.129854 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -552.178512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.178512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.303272 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.006 local terms energy: -142.889414 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.122 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: 352 Temperature: 1.250000 Total energy: -539.921684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.921684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560023 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.061 local terms energy: -144.519492 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -49.764 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -471.636537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.636537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.495513 (E_RNA) where: Base-Base interactions energy: -350.098 where: short stacking energy: -120.497 Base-Backbone interact. energy: -0.454 local terms energy: -121.943186 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -490.383112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.383112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.507478 (E_RNA) where: Base-Base interactions energy: -357.198 where: short stacking energy: -138.605 Base-Backbone interact. energy: 3.192 local terms energy: -140.501970 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.986569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.986569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.071279 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.001 local terms energy: -174.062300 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -596.733336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942430 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.000 local terms energy: -173.273405 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -52.837 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -591.152608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.294591 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.014 local terms energy: -170.140960 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.746 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: 353 Temperature: 1.050000 Total energy: -580.897428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.051879 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.001 local terms energy: -157.367763 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -51.511 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -569.513515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.513515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727167 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.015 local terms energy: -156.516658 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -565.250281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698907 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.002 local terms energy: -151.769729 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -48.814 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -548.693142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.693142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.410856 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.280 local terms energy: -139.216290 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -498.802484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.802484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.653925 (E_RNA) where: Base-Base interactions energy: -368.194 where: short stacking energy: -136.643 Base-Backbone interact. energy: 1.323 local terms energy: -132.783004 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -527.858255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.858255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.218352 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.043 local terms energy: -139.157522 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -477.772002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.772002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.281539 (E_RNA) where: Base-Base interactions energy: -352.762 where: short stacking energy: -129.143 Base-Backbone interact. energy: -1.158 local terms energy: -126.361672 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -37.402 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -598.423176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774413 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -171.879445 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.542 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -601.810717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958967 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.001 local terms energy: -174.634556 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.615166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741972 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.001 local terms energy: -164.303660 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.383 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: 354 Temperature: 1.050000 Total energy: -587.158288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207380 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.002 local terms energy: -160.036732 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.839 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -561.465734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888889 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.012 local terms energy: -143.414805 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -556.434667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.434667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061712 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.002 local terms energy: -147.972515 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -549.391101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538480 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.011 local terms energy: -149.140907 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -494.449590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.449590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.908856 (E_RNA) where: Base-Base interactions energy: -369.371 where: short stacking energy: -129.705 Base-Backbone interact. energy: 5.440 local terms energy: -130.977322 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -39.158 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -544.136115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387523 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.039 local terms energy: -147.474092 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.072 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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -479.952990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.952990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.271980 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -129.006 Base-Backbone interact. energy: 3.389 local terms energy: -119.659559 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -601.695755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.695755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848022 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.000 local terms energy: -163.820251 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -595.095906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317273 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -162.844290 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -588.636388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.636388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938555 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -159.549367 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.354 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -575.192866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515319 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.292 local terms energy: -150.579327 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.337 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: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -579.084143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.084143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284074 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.240 local terms energy: -156.619768 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -48.931 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -563.321323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709871 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.001 local terms energy: -151.274206 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -550.533699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.533699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823606 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.001 local terms energy: -149.448709 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -548.078331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835904 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -155.494 Base-Backbone interact. energy: 0.034 local terms energy: -143.575273 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -481.876075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.876075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.357933 (E_RNA) where: Base-Base interactions energy: -354.132 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.253 local terms energy: -129.973112 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -492.133069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.133069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.545810 (E_RNA) where: Base-Base interactions energy: -365.754 where: short stacking energy: -132.131 Base-Backbone interact. energy: 0.837 local terms energy: -128.628692 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -38.821 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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -606.771154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.771154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.923379 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.000 local terms energy: -177.494874 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -589.837394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.837394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996582 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.001 local terms energy: -171.139045 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -587.545509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.681329 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.001 local terms energy: -164.947442 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.086479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400313 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.592670 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.128 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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -565.199628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.199628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783024 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.002 local terms energy: -148.103398 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.099 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: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -563.244826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507862 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.077 local terms energy: -152.984914 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -555.130533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.196396 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.007 local terms energy: -147.631364 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.073 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -552.276651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.276651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845778 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.122 local terms energy: -165.054100 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -484.964467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.964467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.700303 (E_RNA) where: Base-Base interactions energy: -366.429 where: short stacking energy: -130.631 Base-Backbone interact. energy: 0.586 local terms energy: -122.856777 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -479.486704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.486704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.849472 (E_RNA) where: Base-Base interactions energy: -358.309 where: short stacking energy: -132.906 Base-Backbone interact. energy: -1.307 local terms energy: -124.233266 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 4.363 (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: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -600.560000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768563 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.412 local terms energy: -162.156669 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.315 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -589.038792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.393116 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.003 local terms energy: -168.122291 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -50.611 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -584.703628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838616 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.159 local terms energy: -151.854056 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.301587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.301587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551456 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.005 local terms energy: -159.822934 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -566.448464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599142 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.004 local terms energy: -155.237228 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.598 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -568.707817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.707817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086853 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -151.257071 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -556.329965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993515 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.003 local terms energy: -141.616137 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -548.898541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252350 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.251 local terms energy: -143.890074 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -476.097205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.097205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.586305 (E_RNA) where: Base-Base interactions energy: -352.784 where: short stacking energy: -127.842 Base-Backbone interact. energy: 1.087 local terms energy: -124.888695 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -33.305 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: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -475.333993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335930 (E_RNA) where: Base-Base interactions energy: -358.878 where: short stacking energy: -127.824 Base-Backbone interact. energy: 1.396 local terms energy: -119.854053 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -609.035617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.054515 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.001 local terms energy: -167.764520 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -587.202926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422824 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.030 local terms energy: -159.746876 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -589.656368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876770 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.234 local terms energy: -172.972923 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -585.358550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434223 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.000 local terms energy: -160.331593 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -571.551905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.551905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086004 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.064 local terms energy: -161.218802 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -555.468596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.468596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548816 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.002 local terms energy: -142.804293 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -50.014 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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -536.499066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.499066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.965657 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.993 local terms energy: -141.916871 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -549.810104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.489733 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.007 local terms energy: -153.201958 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.905 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -481.106155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.106155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.637285 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.592 local terms energy: -115.897212 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -36.303 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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -471.742721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.742721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576202 (E_RNA) where: Base-Base interactions energy: -355.810 where: short stacking energy: -130.519 Base-Backbone interact. energy: 1.065 local terms energy: -121.831743 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -599.308269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.308269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434059 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.003 local terms energy: -166.333032 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.835 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -592.854730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893686 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.001 local terms energy: -159.816325 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -593.790255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.816275 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -165.799560 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.748 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -576.388783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521194 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.372 local terms energy: -150.167377 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -564.279559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556364 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.006 local terms energy: -142.417098 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.040 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -568.907829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.907829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019859 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.005 local terms energy: -144.568409 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -47.370 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -549.071515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484206 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.003 local terms energy: -147.081364 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -45.866 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: 359 Temperature: 1.250000 Total energy: -556.476885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072045 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.041 local terms energy: -148.216939 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.339 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -484.741689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.741689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.955204 (E_RNA) where: Base-Base interactions energy: -351.043 where: short stacking energy: -130.186 Base-Backbone interact. energy: -1.175 local terms energy: -134.737029 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -487.635588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.635588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.642456 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -135.923 Base-Backbone interact. energy: 2.344 local terms energy: -120.067164 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -590.127032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599839 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.124 local terms energy: -156.042989 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -585.253924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422560 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.041 local terms energy: -151.087057 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.813 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -583.067887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231779 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -158.735926 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -571.079779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620646 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -155.987 Base-Backbone interact. energy: 2.021 local terms energy: -160.347505 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.467 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -559.355570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.628503 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.001 local terms energy: -154.295260 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -571.250281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491604 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.004 local terms energy: -150.593517 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -49.583 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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -559.863516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.863516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259146 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.042 local terms energy: -148.153869 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -48.647 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -545.133932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.133932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282153 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.010 local terms energy: -133.595426 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -50.093 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -498.024652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.024652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494403 (E_RNA) where: Base-Base interactions energy: -366.221 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.369 local terms energy: -132.904699 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -497.346260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.346260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.031162 (E_RNA) where: Base-Base interactions energy: -363.244 where: short stacking energy: -128.288 Base-Backbone interact. energy: 2.547 local terms energy: -137.334983 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -587.656719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999105 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.002 local terms energy: -150.615523 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.093885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235483 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.001 local terms energy: -169.914983 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -583.007788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013556 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.000 local terms energy: -153.665865 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -569.450170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545848 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.006 local terms energy: -155.441385 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -578.669557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.669557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.109320 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.005 local terms energy: -153.958471 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -572.090103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430996 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -155.194210 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.413 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -562.282411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448413 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.004 local terms energy: -153.725765 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -551.427509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.427509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666657 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.002 local terms energy: -135.645869 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -500.351186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.351186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.413175 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -142.176 Base-Backbone interact. energy: 0.514 local terms energy: -125.076965 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -486.132508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.132508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.154542 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -134.111 Base-Backbone interact. energy: 0.072 local terms energy: -126.345606 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -40.745 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -609.587880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.587880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.941265 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.000 local terms energy: -172.752535 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -581.263843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408218 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.285 local terms energy: -154.634782 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -583.822817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110152 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.002 local terms energy: -162.522160 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -49.994 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: 362 Temperature: 1.050000 Total energy: -568.296238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653223 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.006 local terms energy: -153.746230 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -556.618549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.618549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.868586 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.001 local terms energy: -148.277991 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -567.837322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.201335 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.010 local terms energy: -152.100951 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.741 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -547.500583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.500583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.653030 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.004 local terms energy: -137.644023 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -553.590259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044634 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.005 local terms energy: -150.223895 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -49.386 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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -474.529162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.529162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.274437 (E_RNA) where: Base-Base interactions energy: -340.966 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.868 local terms energy: -134.440481 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.745 (S_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: 362 Temperature: 1.350000 Total energy: -476.497703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.497703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.771608 (E_RNA) where: Base-Base interactions energy: -360.214 where: short stacking energy: -128.573 Base-Backbone interact. energy: 1.938 local terms energy: -122.495339 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 4.274 (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: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -602.422687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.422687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.682711 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.000 local terms energy: -168.979240 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -590.243597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436670 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.005 local terms energy: -164.508799 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.041 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -589.810451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.810451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128863 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -162.420 Base-Backbone interact. energy: 0.313 local terms energy: -163.138206 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -568.741957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802134 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.007 local terms energy: -150.773441 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -561.066241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336668 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.002 local terms energy: -152.668947 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -557.992633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474018 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.002 local terms energy: -147.900151 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -565.738206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877922 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.001 local terms energy: -149.099069 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.006 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -553.106391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.711746 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.252 local terms energy: -144.812585 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -467.290713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.290713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.644632 (E_RNA) where: Base-Base interactions energy: -361.366 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.623 local terms energy: -111.901775 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -482.804677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.804677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.052450 (E_RNA) where: Base-Base interactions energy: -374.472 where: short stacking energy: -137.554 Base-Backbone interact. energy: 4.218 local terms energy: -113.798261 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.218139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333465 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.000 local terms energy: -165.132895 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -52.675 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -579.754895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104880 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.002 local terms energy: -160.216472 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -584.326320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610418 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.123 local terms energy: -155.955045 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -576.693511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050558 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.002 local terms energy: -160.964575 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -563.505110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.505110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.626616 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.011 local terms energy: -147.958392 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.438 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -556.388680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514758 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.002 local terms energy: -148.194099 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.373 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -546.753811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864315 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.014 local terms energy: -137.666821 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -47.049 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -569.276331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925748 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -155.693 Base-Backbone interact. energy: -0.001 local terms energy: -155.298656 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.625 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -486.333368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.333368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.076148 (E_RNA) where: Base-Base interactions energy: -364.474 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.986 local terms energy: -121.615249 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -454.252731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.252731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.777316 (E_RNA) where: Base-Base interactions energy: -338.880 where: short stacking energy: -118.527 Base-Backbone interact. energy: 0.014 local terms energy: -116.910936 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -595.793671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.266172 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.004 local terms energy: -163.529980 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.419480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.419480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546114 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.123 local terms energy: -161.855214 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.964 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -584.789480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250008 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.197 local terms energy: -167.245706 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -577.118267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314991 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.413 local terms energy: -148.191144 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -560.057987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198978 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.042 local terms energy: -152.324709 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -565.937064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402433 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.002 local terms energy: -149.113248 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -555.216348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441011 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.001 local terms energy: -148.728578 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.195 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -551.016688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699770 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.001 local terms energy: -148.217423 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -506.659986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.659986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938974 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.696 local terms energy: -137.314791 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -446.431913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.431913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.732763 (E_RNA) where: Base-Base interactions energy: -334.028 where: short stacking energy: -120.919 Base-Backbone interact. energy: 3.412 local terms energy: -118.116399 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -593.255604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418032 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.002 local terms energy: -164.748027 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -597.048792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.048792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.247057 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.001 local terms energy: -169.951500 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.449 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: -584.754311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.754311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078271 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.003 local terms energy: -154.459885 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -52.443 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: 366 Temperature: 1.050000 Total energy: -580.291184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600832 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.002 local terms energy: -167.898285 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.924 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: 366 Temperature: 1.100000 Total energy: -570.149771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.261063 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.003 local terms energy: -155.706371 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -49.348 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: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -553.201824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.356588 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.122 local terms energy: -147.547449 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -551.064385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794723 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.000 local terms energy: -153.095189 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -46.631 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -555.802653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.802653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784939 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.168 local terms energy: -152.401194 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -484.399702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.399702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.342580 (E_RNA) where: Base-Base interactions energy: -357.600 where: short stacking energy: -127.184 Base-Backbone interact. energy: -0.857 local terms energy: -130.231402 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -469.184012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.184012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.290385 (E_RNA) where: Base-Base interactions energy: -337.213 where: short stacking energy: -121.390 Base-Backbone interact. energy: 1.099 local terms energy: -138.176157 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 5.106 (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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -597.302102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482531 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.000 local terms energy: -159.733216 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -598.777288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.777288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955513 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.001 local terms energy: -170.592024 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -590.621973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276938 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.001 local terms energy: -162.568423 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -51.445 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -573.350939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849775 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.001 local terms energy: -153.723811 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -49.538 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -573.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711575 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.645 local terms energy: -161.180065 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -565.079352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.420100 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.002 local terms energy: -161.118017 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.026 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -560.176734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262586 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.002 local terms energy: -153.888845 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -545.075291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.688356 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.011 local terms energy: -141.006938 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -479.689376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.689376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.909837 (E_RNA) where: Base-Base interactions energy: -373.118 where: short stacking energy: -132.424 Base-Backbone interact. energy: 0.736 local terms energy: -109.797354 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -465.631754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.631754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.610067 (E_RNA) where: Base-Base interactions energy: -349.140 where: short stacking energy: -123.406 Base-Backbone interact. energy: 6.071 local terms energy: -128.540848 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -603.765966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.023362 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -166.373 Base-Backbone interact. energy: 0.621 local terms energy: -170.121073 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -51.247 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: 368 Temperature: 0.950000 Total energy: -585.865905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983063 (E_RNA) where: Base-Base interactions energy: -426.433 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.002 local terms energy: -159.548223 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -576.307636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.307636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468885 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -162.400 Base-Backbone interact. energy: 2.144 local terms energy: -156.324115 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -569.242518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883997 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.003 local terms energy: -153.729421 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -575.614359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.614359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.850988 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.001 local terms energy: -164.024540 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.646 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: 368 Temperature: 1.150000 Total energy: -563.964533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335979 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.001 local terms energy: -148.750274 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -562.977866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.233227 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.286 local terms energy: -149.992050 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -47.009 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -529.358024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839235 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.001 local terms energy: -138.867204 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -46.904 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -477.279272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.342571 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -129.487 Base-Backbone interact. energy: 4.450 local terms energy: -131.263066 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -479.336782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.336782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.546190 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -131.609 Base-Backbone interact. energy: 3.330 local terms energy: -122.913222 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 1.209 (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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -596.528678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814915 (E_RNA) where: Base-Base interactions energy: -427.008 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.002 local terms energy: -169.805483 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -588.033990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184365 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.000 local terms energy: -159.235758 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.001 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: 369 Temperature: 1.000000 Total energy: -582.707243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872850 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.041 local terms energy: -162.304853 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -571.740027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.740027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941124 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.001 local terms energy: -157.105667 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -574.406579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.406579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767375 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.518 local terms energy: -160.717900 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -576.765296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942615 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.001 local terms energy: -162.844886 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.360 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -554.991317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319715 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.001 local terms energy: -146.465432 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -47.957 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -550.290440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447903 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.002 local terms energy: -142.309776 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -46.997 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -473.655294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.655294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.422475 (E_RNA) where: Base-Base interactions energy: -344.497 where: short stacking energy: -128.645 Base-Backbone interact. energy: 1.301 local terms energy: -134.226354 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 3.767 (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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -499.385893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.385893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714542 (E_RNA) where: Base-Base interactions energy: -367.261 where: short stacking energy: -134.391 Base-Backbone interact. energy: 0.983 local terms energy: -134.436285 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -602.523355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676618 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.001 local terms energy: -171.850278 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -593.330956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.422689 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.001 local terms energy: -157.079634 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.158 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -586.643945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.643945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099619 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -160.089542 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -579.470581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.929373 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.000 local terms energy: -150.209546 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -575.401541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916597 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.002 local terms energy: -148.200491 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.661 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: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -561.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452243 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.001 local terms energy: -154.028986 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.470 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -557.201330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.201330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507262 (E_RNA) where: Base-Base interactions energy: -413.591 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.009 local terms energy: -143.906542 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -538.476151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759718 (E_RNA) where: Base-Base interactions energy: -393.557 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.016 local terms energy: -145.187002 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -486.957510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.911698 (E_RNA) where: Base-Base interactions energy: -360.599 where: short stacking energy: -128.932 Base-Backbone interact. energy: 0.876 local terms energy: -130.209462 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -460.375243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.375243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.717441 (E_RNA) where: Base-Base interactions energy: -342.159 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.444 local terms energy: -119.114480 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -596.239077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.239077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657975 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.001 local terms energy: -171.022700 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -51.113 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -592.431926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.730836 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.007 local terms energy: -163.459630 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -586.517131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666090 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.003 local terms energy: -156.879566 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.149 (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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.155115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354571 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.000 local terms energy: -154.727473 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -579.582668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.582668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.162545 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.289 local terms energy: -159.643450 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -51.113 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: 371 Temperature: 1.150000 Total energy: -560.575096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.824738 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.247 local terms energy: -154.646837 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -551.543764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.649984 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.003 local terms energy: -143.517058 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -545.696865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.696865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125287 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.006 local terms energy: -143.749769 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -51.092 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -487.256180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.256180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.866877 (E_RNA) where: Base-Base interactions energy: -363.817 where: short stacking energy: -131.180 Base-Backbone interact. energy: -1.042 local terms energy: -123.007413 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -459.447186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.447186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.113608 (E_RNA) where: Base-Base interactions energy: -349.458 where: short stacking energy: -124.331 Base-Backbone interact. energy: 4.354 local terms energy: -116.010201 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -30.863 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -596.064051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575644 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.001 local terms energy: -164.160287 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.512 (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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -588.701137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972876 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.001 local terms energy: -154.223231 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -591.181051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336926 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.001 local terms energy: -164.017807 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.287 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.646835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859708 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.001 local terms energy: -163.108869 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -575.127831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233064 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -149.310959 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -561.392352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.640049 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.004 local terms energy: -150.862204 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -47.626 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -557.693924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244871 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.001 local terms energy: -150.684389 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.331 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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -540.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.710918 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.003 local terms energy: -147.602077 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -481.830823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.830823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.750374 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -145.642 Base-Backbone interact. energy: -1.935 local terms energy: -110.593039 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 8.920 (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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -480.960540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.960540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080719 (E_RNA) where: Base-Base interactions energy: -369.059 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.089 local terms energy: -115.932406 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 4.120 (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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -600.209383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468943 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.001 local terms energy: -165.115056 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -49.902 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -590.553476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859732 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.002 local terms energy: -164.737480 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -586.567212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.567212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743596 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.001 local terms energy: -168.284315 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -589.102222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404618 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -169.312501 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -52.805 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -569.867740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252374 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.000 local terms energy: -156.876153 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -562.381009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.381009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565094 (E_RNA) where: Base-Base interactions energy: -410.876 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.031 local terms energy: -151.658806 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -554.816462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.816462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.858377 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.004 local terms energy: -161.196221 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -47.604 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -547.944020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.132116 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.001 local terms energy: -144.425153 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -502.459770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.459770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.584845 (E_RNA) where: Base-Base interactions energy: -361.414 where: short stacking energy: -130.765 Base-Backbone interact. energy: 0.691 local terms energy: -142.862512 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -475.331345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.331345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.541865 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -130.052 Base-Backbone interact. energy: -0.277 local terms energy: -112.757181 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -35.744 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -590.955589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.089300 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.000 local terms energy: -156.941925 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -597.681255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009188 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.164 local terms energy: -170.442204 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -52.598 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -577.062326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.062326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242952 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -157.056 Base-Backbone interact. energy: 0.214 local terms energy: -160.836537 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.569 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: 374 Temperature: 1.050000 Total energy: -579.308797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075216 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.000 local terms energy: -156.416507 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -568.433068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835427 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.001 local terms energy: -151.438692 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -572.832981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116520 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.042 local terms energy: -150.696776 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -49.439 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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -544.101839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.487707 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -149.891 Base-Backbone interact. energy: -0.101 local terms energy: -141.965046 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -45.628 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -557.617844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041525 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.005 local terms energy: -152.313767 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -49.174 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: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -484.038846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.716034 (E_RNA) where: Base-Base interactions energy: -356.276 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.312 local terms energy: -129.128386 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -40.456 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -460.980565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.980565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.754283 (E_RNA) where: Base-Base interactions energy: -338.908 where: short stacking energy: -127.112 Base-Backbone interact. energy: -0.381 local terms energy: -127.465235 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -593.452078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.677703 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.002 local terms energy: -169.264085 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -50.683 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.301463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.474751 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.001 local terms energy: -166.408828 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -52.130 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -576.967892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.967892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103183 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.000 local terms energy: -157.850913 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -48.353 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -593.024172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.136722 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.001 local terms energy: -160.023302 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -569.363531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581681 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.005 local terms energy: -154.101327 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -573.431216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497084 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.001 local terms energy: -155.992994 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -50.347 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -537.472381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.472381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790709 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.003 local terms energy: -132.164664 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -550.118043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.118043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.418362 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.004 local terms energy: -150.295570 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -504.701686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.701686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.198339 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -137.445 Base-Backbone interact. energy: 0.865 local terms energy: -123.021940 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -39.920 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -458.559502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.559502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.061279 (E_RNA) where: Base-Base interactions energy: -339.494 where: short stacking energy: -120.669 Base-Backbone interact. energy: -1.409 local terms energy: -119.157824 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -603.518401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777351 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.004 local terms energy: -168.035830 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -52.521 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -596.587809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633040 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.528 local terms energy: -164.474897 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -581.871332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229114 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.261 local terms energy: -158.374757 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -50.656 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: 376 Temperature: 1.050000 Total energy: -572.367089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492526 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.002 local terms energy: -152.528143 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -568.854691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.089452 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.005 local terms energy: -147.415812 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.161 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -566.246835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.554961 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.503480 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -562.464840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.464840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961214 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -152.979300 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -533.690637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.249584 (E_RNA) where: Base-Base interactions energy: -390.972 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.006 local terms energy: -143.271131 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -477.085384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.085384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.861894 (E_RNA) where: Base-Base interactions energy: -354.253 where: short stacking energy: -132.693 Base-Backbone interact. energy: 0.676 local terms energy: -129.284661 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -457.376079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.376079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.457026 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -120.076 Base-Backbone interact. energy: -1.328 local terms energy: -123.443226 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.563872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758911 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.002 local terms energy: -170.551842 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -593.305340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541715 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.002 local terms energy: -164.071324 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -588.457599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577481 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.123 local terms energy: -168.885287 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -569.900743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.150332 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.001 local terms energy: -153.782662 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.021310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475445 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.005 local terms energy: -151.664804 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -563.744398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600183 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.001 local terms energy: -153.405463 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -553.116871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.696947 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.445 local terms energy: -145.777318 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -527.439328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.791246 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.021 local terms energy: -122.076156 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -42.460 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -493.947983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.947983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579773 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -132.817 Base-Backbone interact. energy: -1.074 local terms energy: -129.630383 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.632 (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: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -453.635830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.635830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.247678 (E_RNA) where: Base-Base interactions energy: -334.830 where: short stacking energy: -124.283 Base-Backbone interact. energy: 5.342 local terms energy: -130.760074 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -591.399499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507750 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.575 local terms energy: -166.066548 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -596.756783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125369 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.003 local terms energy: -164.061968 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -581.619217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981131 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.003 local terms energy: -162.487253 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -567.557999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.870646 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.003 local terms energy: -141.912881 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.414 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: 378 Temperature: 1.100000 Total energy: -567.367904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456403 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.017 local terms energy: -154.036434 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -560.904915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.904915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175610 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.007 local terms energy: -148.343437 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -559.123511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.123511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.230003 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.015 local terms energy: -145.077224 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -530.134069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.134069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959050 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.023 local terms energy: -137.150454 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -46.885 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -444.391099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.391099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.015669 (E_RNA) where: Base-Base interactions energy: -320.062 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.842 local terms energy: -127.111319 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -475.438523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.438523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.433158 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -137.115 Base-Backbone interact. energy: 1.372 local terms energy: -115.290339 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -591.932715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.932715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148805 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.000 local terms energy: -166.513045 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -593.777282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.858271 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.001 local terms energy: -164.262058 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -580.552843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695028 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -155.198 Base-Backbone interact. energy: 0.170 local terms energy: -156.868035 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.203 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: 379 Temperature: 1.050000 Total energy: -576.174323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.174323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713294 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.019 local terms energy: -152.632024 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -562.308994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.308994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082906 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.127 local terms energy: -147.443888 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -562.546201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178587 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.257 local terms energy: -149.273306 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -542.517996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.340576 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.126 local terms energy: -134.205971 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -536.868217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168685 (E_RNA) where: Base-Base interactions energy: -395.100 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.002 local terms energy: -143.592142 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -444.744165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.744165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.058013 (E_RNA) where: Base-Base interactions energy: -317.160 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.204 local terms energy: -129.693687 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 2.314 (S_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: 379 Temperature: 1.350000 Total energy: -478.504336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.504336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.840711 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -129.722 Base-Backbone interact. energy: 2.440 local terms energy: -121.866116 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -592.094295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.094295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132670 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -159.460 Base-Backbone interact. energy: 0.037 local terms energy: -167.371530 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.202 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -590.612614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139867 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.001 local terms energy: -165.978554 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -586.008149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308406 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -155.573466 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.214815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.214815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.458785 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.035275 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -569.998213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389423 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.006 local terms energy: -154.869191 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.338 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -566.755015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.755015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028836 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.009 local terms energy: -149.928810 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -551.374416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764931 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.003 local terms energy: -151.197192 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -514.654872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.654872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.691780 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.344 local terms energy: -135.297736 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -497.891645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.891645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.537599 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -139.858 Base-Backbone interact. energy: 1.318 local terms energy: -120.047418 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -470.982883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.982883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.634017 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -132.729 Base-Backbone interact. energy: 0.114 local terms energy: -120.694229 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -593.935804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198893 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.008 local terms energy: -176.041723 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -589.095226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.095226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200599 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.000 local terms energy: -159.843686 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -587.378731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669146 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.002 local terms energy: -163.919052 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.180 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -580.670261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.670261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930336 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.002 local terms energy: -161.563517 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.374 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -567.530367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961956 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.240 local terms energy: -148.657060 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -553.543490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.254972 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.000 local terms energy: -150.984311 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -45.945 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -548.233542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.566565 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.005 local terms energy: -154.063317 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -514.627735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.627735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.818522 (E_RNA) where: Base-Base interactions energy: -381.872 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.034 local terms energy: -134.767972 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -479.145852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.145852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.384030 (E_RNA) where: Base-Base interactions energy: -350.405 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.580 local terms energy: -130.399679 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -438.487955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.487955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.568497 (E_RNA) where: Base-Base interactions energy: -328.907 where: short stacking energy: -126.197 Base-Backbone interact. energy: 2.483 local terms energy: -118.144307 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -598.778792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075057 (E_RNA) where: Base-Base interactions energy: -433.054 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.002 local terms energy: -166.019807 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -590.833941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.833941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974002 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.124 local terms energy: -164.636560 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -590.609221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.609221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796762 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.000 local terms energy: -165.288561 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.856 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: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -587.831351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.831351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994007 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -157.038015 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -552.271092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.271092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527574 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.001 local terms energy: -150.482303 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -559.300712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.739233 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.124 local terms energy: -152.134919 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.139 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -554.329035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025702 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.003 local terms energy: -147.741106 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -47.993 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -534.619566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.446006 (E_RNA) where: Base-Base interactions energy: -387.175 where: short stacking energy: -145.053 Base-Backbone interact. energy: -0.123 local terms energy: -152.990239 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -493.254342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.501558 (E_RNA) where: Base-Base interactions energy: -362.463 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.466 local terms energy: -133.572302 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -463.469308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.469308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.252137 (E_RNA) where: Base-Base interactions energy: -343.139 where: short stacking energy: -129.695 Base-Backbone interact. energy: 0.094 local terms energy: -123.206895 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -603.083297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.083297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.271235 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.002 local terms energy: -170.877516 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -52.501 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: 383 Temperature: 0.950000 Total energy: -594.242506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470446 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.001 local terms energy: -167.665333 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.507 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -588.210737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.210737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.300250 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.003 local terms energy: -166.320233 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.915 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -572.448039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.448039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.607109 (E_RNA) where: Base-Base interactions energy: -414.218 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.001 local terms energy: -158.388160 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -583.047848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336619 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.012 local terms energy: -157.384222 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -50.464 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -560.612129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.379679 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.307 local terms energy: -154.203320 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -555.695268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.695268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.522968 (E_RNA) where: Base-Base interactions energy: -400.600 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.002 local terms energy: -155.920970 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -503.876707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.876707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.418590 (E_RNA) where: Base-Base interactions energy: -375.185 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.332 local terms energy: -131.558472 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -524.830767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.830767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.148769 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.010 local terms energy: -136.303981 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -466.077452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.077452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.976891 (E_RNA) where: Base-Base interactions energy: -342.201 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.400 local terms energy: -126.376497 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -32.858 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -599.837515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.837515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476594 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.165 local terms energy: -170.436504 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.943 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -593.076186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480822 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.005 local terms energy: -164.704073 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -579.875372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912879 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.001 local terms energy: -152.739748 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -51.151 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -579.856431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.856431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.126639 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.869835 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -574.961400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323131 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.002 local terms energy: -152.863830 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -567.811330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053334 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.009 local terms energy: -147.391851 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -549.170613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.567491 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.002 local terms energy: -151.014828 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.819 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -497.948969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.948969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.343637 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -140.500 Base-Backbone interact. energy: 2.273 local terms energy: -138.596335 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -527.611567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889919 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -152.658 Base-Backbone interact. energy: 0.198 local terms energy: -134.119025 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 1.278 (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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -458.654151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.654151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.702900 (E_RNA) where: Base-Base interactions energy: -332.520 where: short stacking energy: -122.534 Base-Backbone interact. energy: 1.471 local terms energy: -131.653441 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -594.163246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.163246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560039 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.003 local terms energy: -158.220470 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -591.120885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261076 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.889354 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -582.927961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173097 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.000 local terms energy: -160.739825 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -576.630337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.630337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796371 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.002 local terms energy: -162.440960 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -562.418829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753819 (E_RNA) where: Base-Base interactions energy: -415.138 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -147.614882 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -557.611023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.945678 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.049 local terms energy: -148.301912 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -546.862245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205908 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.001 local terms energy: -151.167627 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -552.530427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.727609 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.001 local terms energy: -143.049759 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.197 (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: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -510.162291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.162291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.004168 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -142.710 Base-Backbone interact. energy: -1.042 local terms energy: -131.858522 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -463.840019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.840019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.783608 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -123.175 Base-Backbone interact. energy: 0.373 local terms energy: -116.975215 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -9.400 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -592.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252055 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.011 local terms energy: -168.432181 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -584.179317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391675 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.011 local terms energy: -157.119655 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -49.005 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -591.181108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390461 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.001 local terms energy: -163.947779 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -583.546778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859948 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.000 local terms energy: -160.270726 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.499958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.499958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007538 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.015 local terms energy: -159.567026 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.477 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -558.200176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431672 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.001 local terms energy: -146.009698 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -538.551574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.551574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.769302 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.577 local terms energy: -134.696824 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.942 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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -558.215055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370589 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -160.931 Base-Backbone interact. energy: 0.552 local terms energy: -138.054207 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -46.620 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -502.485087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.485087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.543234 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -129.439 Base-Backbone interact. energy: 3.992 local terms energy: -144.299200 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -470.785512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.785512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190196 (E_RNA) where: Base-Base interactions energy: -356.456 where: short stacking energy: -132.771 Base-Backbone interact. energy: 3.334 local terms energy: -120.068724 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -607.570340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.570340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582762 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.041 local terms energy: -170.481807 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -593.703907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.703907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928900 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.603986 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -588.870766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029859 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.122 local terms energy: -165.700037 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -579.138586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.502147 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.002 local terms energy: -158.812099 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -578.174552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.174552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960321 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -166.238 Base-Backbone interact. energy: 0.684 local terms energy: -151.212716 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.076 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -559.645818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802659 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -158.445 Base-Backbone interact. energy: 0.094 local terms energy: -149.053762 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -47.850 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -550.727409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.727409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328573 (E_RNA) where: Base-Base interactions energy: -393.750 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.000 local terms energy: -157.578339 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -537.782002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.390113 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.005 local terms energy: -142.768138 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -483.979771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.979771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.938509 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -133.906 Base-Backbone interact. energy: 1.774 local terms energy: -140.235317 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -490.156154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.156154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.883225 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.713 local terms energy: -133.890779 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.546207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.546207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.094612 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.001 local terms energy: -174.703059 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -51.818 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -585.503919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771174 (E_RNA) where: Base-Base interactions energy: -427.983 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.173 local terms energy: -157.615815 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -581.122397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.366229 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.003 local terms energy: -155.685724 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -574.902009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086915 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.175 local terms energy: -148.885572 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -47.821 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: 388 Temperature: 1.100000 Total energy: -563.416186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686998 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.001 local terms energy: -144.840072 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -572.173215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.173215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378093 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.416 local terms energy: -165.938768 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -551.659337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.659337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929343 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.001 local terms energy: -143.551113 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -47.536 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -535.550924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.304908 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.330 local terms energy: -139.294170 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -476.013572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.013572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.932774 (E_RNA) where: Base-Base interactions energy: -351.053 where: short stacking energy: -123.771 Base-Backbone interact. energy: -0.089 local terms energy: -125.790297 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -429.475886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.475886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.878469 (E_RNA) where: Base-Base interactions energy: -314.072 where: short stacking energy: -114.154 Base-Backbone interact. energy: 0.691 local terms energy: -118.497097 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -599.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043893 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.006 local terms energy: -167.563156 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.096 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -593.246440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713650 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.006 local terms energy: -168.905460 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.106 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -586.488149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609381 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.125 local terms energy: -159.149622 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -49.977 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -577.164353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333120 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.239 local terms energy: -148.456730 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.392248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363592 (E_RNA) where: Base-Base interactions energy: -412.528 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.001 local terms energy: -161.834278 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -568.489754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951796 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.212 local terms energy: -157.917437 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -558.558548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.558548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893801 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.073 local terms energy: -148.670680 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -542.391105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.391105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735690 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -148.157 Base-Backbone interact. energy: 0.124 local terms energy: -142.913079 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -501.684221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.684221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.042602 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -135.063 Base-Backbone interact. energy: 3.316 local terms energy: -135.256213 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -446.307899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.307899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.687378 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -117.942 Base-Backbone interact. energy: 3.241 local terms energy: -114.951431 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -604.785804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.785804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069318 (E_RNA) where: Base-Base interactions energy: -445.097 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.042 local terms energy: -160.043249 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -581.527896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.527896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.790978 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.041 local terms energy: -159.294823 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -582.741714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.449073 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.002 local terms energy: -155.790893 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.211 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -587.101254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278808 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.001 local terms energy: -154.727166 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -571.968207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.968207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567828 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.001 local terms energy: -162.139731 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -564.123840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647086 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.029 local terms energy: -153.224943 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -552.537884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.170301 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.016 local terms energy: -155.124072 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.557 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -539.923432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.923432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.189991 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.015 local terms energy: -144.892529 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -479.939387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.939387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.345164 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -132.100 Base-Backbone interact. energy: -1.628 local terms energy: -118.400109 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -473.926694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.926694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.241594 (E_RNA) where: Base-Base interactions energy: -353.367 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.390 local terms energy: -124.485126 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -597.159842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.159842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385438 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.001 local terms energy: -163.217511 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -593.347479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493677 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.002 local terms energy: -161.409402 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.050 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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -587.872177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893777 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.001 local terms energy: -163.802518 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -578.079692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368401 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -155.974332 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.626 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -570.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.470669 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.012 local terms energy: -154.911132 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -48.677 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -558.148886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556939 (E_RNA) where: Base-Base interactions energy: -404.706 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.002 local terms energy: -153.849502 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -555.769178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.170666 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.004 local terms energy: -154.197486 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -532.654875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.654875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289814 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.251 local terms energy: -136.968800 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -489.652890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.652890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603034 (E_RNA) where: Base-Base interactions energy: -365.073 where: short stacking energy: -138.695 Base-Backbone interact. energy: 3.785 local terms energy: -130.921897 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -463.444814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.444814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.507803 (E_RNA) where: Base-Base interactions energy: -339.891 where: short stacking energy: -129.402 Base-Backbone interact. energy: 0.546 local terms energy: -132.162769 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 8.063 (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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -592.277452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413175 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.001 local terms energy: -158.117859 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.962 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -597.329704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558421 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.041 local terms energy: -160.374885 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -52.312 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -579.438134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.778406 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.041 local terms energy: -150.375726 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -581.930132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970044 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.001 local terms energy: -162.763721 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -574.859515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916534 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.030 local terms energy: -155.730946 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -569.517891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.880526 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.126 local terms energy: -152.291554 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -550.665808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110496 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.001 local terms energy: -149.143741 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -544.721979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.033192 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.021 local terms energy: -145.813954 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -473.342117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.342117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.884366 (E_RNA) where: Base-Base interactions energy: -354.938 where: short stacking energy: -134.682 Base-Backbone interact. energy: -1.481 local terms energy: -121.465253 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -477.692155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.692155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.328566 (E_RNA) where: Base-Base interactions energy: -356.456 where: short stacking energy: -127.044 Base-Backbone interact. energy: 1.504 local terms energy: -128.432584 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -600.777434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826022 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.001 local terms energy: -162.755575 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -588.602504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953135 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.654371 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -589.557725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.584682 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.001 local terms energy: -161.613316 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -575.365926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648848 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.002 local terms energy: -154.541609 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -47.945 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: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -569.806348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324901 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.004 local terms energy: -154.569958 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -566.801725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944744 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.003 local terms energy: -151.531710 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.332 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -548.952307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729918 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.001 local terms energy: -141.716280 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -548.247279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.247279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.948879 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.793 local terms energy: -142.797081 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -499.951052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.951052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.807418 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.462 local terms energy: -139.378876 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -464.781487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.781487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.881560 (E_RNA) where: Base-Base interactions energy: -355.188 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.491 local terms energy: -113.201702 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -597.392128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727381 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.000 local terms energy: -171.755763 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -588.293200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553451 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.001 local terms energy: -163.039636 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -588.460356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569639 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.001 local terms energy: -165.598987 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -589.549540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599512 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.002 local terms energy: -164.152813 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -565.382974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.382974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562067 (E_RNA) where: Base-Base interactions energy: -416.895 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.282 local terms energy: -148.385776 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -562.839488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249121 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.010 local terms energy: -150.969401 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -551.998877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.998877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387898 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.001 local terms energy: -150.186588 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -549.735393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.735393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.309814 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.019 local terms energy: -146.156053 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -496.901691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500606 (E_RNA) where: Base-Base interactions energy: -364.684 where: short stacking energy: -133.247 Base-Backbone interact. energy: 0.074 local terms energy: -133.890776 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -38.226 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: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -505.288022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.288022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.953092 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -133.239 Base-Backbone interact. energy: 0.806 local terms energy: -132.795160 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -38.940 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -595.313445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532952 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.157 local terms energy: -173.979259 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -590.535187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788984 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.042 local terms energy: -166.658020 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -582.519004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.635733 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.001 local terms energy: -161.464905 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -578.212157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648656 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.969732 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -560.666572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.666572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.973774 (E_RNA) where: Base-Base interactions energy: -413.239 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.172 local terms energy: -147.562821 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.886 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: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -581.021666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775518 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.002 local terms energy: -168.968569 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -554.471813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.471813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.869647 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.001 local terms energy: -152.148079 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -512.968069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045956 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -141.617 Base-Backbone interact. energy: 2.160 local terms energy: -131.996488 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -540.774942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.774942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320588 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -148.830 Base-Backbone interact. energy: 0.186 local terms energy: -141.446517 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -489.718411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.718411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.727743 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -135.138 Base-Backbone interact. energy: 3.628 local terms energy: -124.235202 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -39.980 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -589.480758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645981 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.002 local terms energy: -164.368828 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -589.257646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.642872 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.001 local terms energy: -161.570709 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -573.527978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.527978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192641 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -165.174 Base-Backbone interact. energy: 1.492 local terms energy: -153.475867 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.861 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -585.784204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.784204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244817 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.001 local terms energy: -168.053643 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.782 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: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -576.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571585 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.006 local terms energy: -154.556713 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -559.924603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.924603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128165 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.003 local terms energy: -144.274089 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -558.694091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.694091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176901 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.008 local terms energy: -154.246283 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -50.123 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -482.490657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.490657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.607326 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.556 local terms energy: -130.954551 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -39.941 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -534.176440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.176440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.589205 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.010 local terms energy: -127.449448 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -47.191 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -483.448775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.422309 (E_RNA) where: Base-Base interactions energy: -354.343 where: short stacking energy: -129.283 Base-Backbone interact. energy: -0.126 local terms energy: -130.954017 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 1.974 (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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -600.125383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.436625 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.445893 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -52.920 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -581.268398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590368 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.002 local terms energy: -159.499141 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.352 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -586.730730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.966386 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.001 local terms energy: -160.800738 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -583.546645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684630 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.001 local terms energy: -158.043010 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.866 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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -576.317017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.605136 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.002 local terms energy: -155.649148 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.536 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: 397 Temperature: 1.150000 Total energy: -555.638319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.638319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100311 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.001 local terms energy: -139.615805 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -549.847396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092218 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.244 local terms energy: -147.334367 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -543.276156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.588472 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -150.194 Base-Backbone interact. energy: 0.149 local terms energy: -142.444052 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -499.896048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.896048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.644979 (E_RNA) where: Base-Base interactions energy: -375.948 where: short stacking energy: -142.911 Base-Backbone interact. energy: 1.328 local terms energy: -126.025005 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -39.783 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -458.601348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.601348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.849053 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -130.643 Base-Backbone interact. energy: 11.138 local terms energy: -124.317394 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -593.274570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.274570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476960 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.001 local terms energy: -155.740133 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -590.193332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.193332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.274156 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.003 local terms energy: -156.875209 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.842 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -586.725089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.973215 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.000 local terms energy: -163.109604 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -577.970581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115775 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.002 local terms energy: -160.834717 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -563.830155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.158507 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.018 local terms energy: -156.974207 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.655 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -567.701212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523364 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.042 local terms energy: -155.656766 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -552.854902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.002521 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.011 local terms energy: -150.912978 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -535.867637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.867637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293303 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -143.642 Base-Backbone interact. energy: 0.599 local terms energy: -142.734397 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -51.021 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -485.505917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.505917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753708 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -139.784 Base-Backbone interact. energy: 0.801 local terms energy: -121.388634 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -476.640734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.640734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.305175 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.660 local terms energy: -120.580790 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -592.537799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707061 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.001 local terms energy: -168.944338 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -594.072444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.072444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305738 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.004 local terms energy: -165.227781 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -579.539603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938295 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.001 local terms energy: -168.211968 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -572.161688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408387 (E_RNA) where: Base-Base interactions energy: -416.062 where: short stacking energy: -154.922 Base-Backbone interact. energy: 0.168 local terms energy: -156.514001 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -570.174266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.174266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.534585 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.130 local terms energy: -161.379808 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.863 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -571.827390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.007616 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.001 local terms energy: -143.752932 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -560.868951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190046 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.003 local terms energy: -148.463953 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -526.513771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.513771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.195865 (E_RNA) where: Base-Base interactions energy: -389.992 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.233 local terms energy: -136.971040 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -47.231 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -497.141190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.141190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625145 (E_RNA) where: Base-Base interactions energy: -376.251 where: short stacking energy: -134.676 Base-Backbone interact. energy: 0.700 local terms energy: -125.441720 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -476.210399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.210399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.362208 (E_RNA) where: Base-Base interactions energy: -348.613 where: short stacking energy: -134.443 Base-Backbone interact. energy: 0.087 local terms energy: -134.836603 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -593.334076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535765 (E_RNA) where: Base-Base interactions energy: -434.351 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.242 local terms energy: -158.942828 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.889215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176406 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.001 local terms energy: -158.746604 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.013 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -580.449038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532177 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.002 local terms energy: -154.131053 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -575.633199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990577 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.002 local terms energy: -162.469414 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -570.086000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907594 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.241 local terms energy: -155.542660 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -553.831261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107582 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.000 local terms energy: -142.235936 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -49.407 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -546.364599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.364599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.931304 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.575 local terms energy: -147.625632 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -524.626410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.626410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305437 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -145.024 Base-Backbone interact. energy: 0.898 local terms energy: -142.995192 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -491.482296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.482296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.841409 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -141.579 Base-Backbone interact. energy: 0.032 local terms energy: -128.179187 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -471.399785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.399785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.968625 (E_RNA) where: Base-Base interactions energy: -351.734 where: short stacking energy: -135.894 Base-Backbone interact. energy: -1.608 local terms energy: -120.626272 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -594.918860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.185250 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.239 local terms energy: -161.125433 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -583.683571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971125 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.000 local terms energy: -164.442497 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -585.429881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799932 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.001 local terms energy: -160.354336 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -574.745923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841182 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.007 local terms energy: -158.082143 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -578.628019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899054 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.003 local terms energy: -163.418822 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -563.401370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.551098 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.059 local terms energy: -151.317951 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -551.280794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.280794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771586 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.041 local terms energy: -140.794818 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -485.916781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.916781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.079796 (E_RNA) where: Base-Base interactions energy: -355.087 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.715 local terms energy: -132.967221 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -520.977517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.627076 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.079 local terms energy: -135.842849 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -465.424661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.424661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.454586 (E_RNA) where: Base-Base interactions energy: -346.442 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.893 local terms energy: -119.119733 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -35.203 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.408421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874796 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.009 local terms energy: -168.838690 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.498516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.585436 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.002 local terms energy: -159.409128 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -584.954807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.421287 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.001 local terms energy: -166.942389 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -575.555084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802058 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.000 local terms energy: -155.109655 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -572.590619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262215 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.305 local terms energy: -155.294721 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -51.332 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -564.395220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597934 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.053 local terms energy: -150.445947 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -545.337424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.337424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703432 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.001 local terms energy: -149.177848 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -506.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293389 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -138.164 Base-Backbone interact. energy: 3.771 local terms energy: -136.336395 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -531.413320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.413320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.652863 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.499 local terms energy: -151.064940 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -473.047977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.047977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.182552 (E_RNA) where: Base-Base interactions energy: -359.943 where: short stacking energy: -132.036 Base-Backbone interact. energy: 0.058 local terms energy: -115.297971 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -603.155414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.216614 (E_RNA) where: Base-Base interactions energy: -439.601 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.002 local terms energy: -163.613541 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -584.855704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065943 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.128 local terms energy: -164.680382 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -584.916945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.413643 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.004 local terms energy: -159.629708 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -571.380311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886633 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.005 local terms energy: -150.612657 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -576.638880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815428 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.006 local terms energy: -155.804968 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -558.469950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783703 (E_RNA) where: Base-Base interactions energy: -405.775 where: short stacking energy: -153.434 Base-Backbone interact. energy: 1.141 local terms energy: -154.149721 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.240 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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -554.188785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.188785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662515 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.002 local terms energy: -154.137805 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -51.095 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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -532.438360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.438360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696880 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.010 local terms energy: -141.068509 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -486.628218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.628218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297772 (E_RNA) where: Base-Base interactions energy: -363.268 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.153 local terms energy: -127.130820 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -471.844495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.451880 (E_RNA) where: Base-Base interactions energy: -348.846 where: short stacking energy: -126.127 Base-Backbone interact. energy: -1.069 local terms energy: -125.536169 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 3.607 (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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -597.233958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.233958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385346 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.001 local terms energy: -162.247521 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -52.372 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -588.245986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.282946 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -161.517 Base-Backbone interact. energy: 0.126 local terms energy: -161.889694 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -578.313343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443919 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.005 local terms energy: -154.215440 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.423 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -583.660985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938613 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.001 local terms energy: -157.437905 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -566.012083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361797 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.009 local terms energy: -148.322545 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -47.747 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: 404 Temperature: 1.150000 Total energy: -567.901951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991361 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.002 local terms energy: -155.445038 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -50.318 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -523.449343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.449343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.861532 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.004 local terms energy: -145.269394 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -548.453415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.453415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521077 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -153.390 Base-Backbone interact. energy: 0.048 local terms energy: -143.452560 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -474.338491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.338491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.105208 (E_RNA) where: Base-Base interactions energy: -360.115 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.205 local terms energy: -114.785668 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -33.062 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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -471.771507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.771507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.075500 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.613 local terms energy: -116.159786 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -600.609847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.837346 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.046 local terms energy: -173.833463 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -589.353682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505266 (E_RNA) where: Base-Base interactions energy: -428.772 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.004 local terms energy: -160.729237 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.182 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -582.578210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775554 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.005 local terms energy: -157.198396 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -569.069714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291008 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.128 local terms energy: -156.227853 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -574.605448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914308 (E_RNA) where: Base-Base interactions energy: -414.290 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.001 local terms energy: -160.799026 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -563.241707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669853 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.000 local terms energy: -151.161863 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.824 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -513.437537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.437537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.916374 (E_RNA) where: Base-Base interactions energy: -377.636 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.003 local terms energy: -136.276918 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -548.070560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443810 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.004 local terms energy: -154.065660 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -48.804 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -477.878988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.014843 (E_RNA) where: Base-Base interactions energy: -353.681 where: short stacking energy: -125.966 Base-Backbone interact. energy: 2.467 local terms energy: -132.801216 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 6.136 (S_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: 405 Temperature: 1.350000 Total energy: -458.205308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.205308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.365372 (E_RNA) where: Base-Base interactions energy: -341.229 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.362 local terms energy: -121.774238 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -598.172782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305291 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.290 local terms energy: -166.784999 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -583.544245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.544245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.918733 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.002 local terms energy: -165.051754 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -584.427355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035999 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.001 local terms energy: -158.269188 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -49.052 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -573.163399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.163399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788779 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.003 local terms energy: -158.439679 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -560.284351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.724265 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.166 local terms energy: -146.290835 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -566.194992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313086 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.001 local terms energy: -161.238150 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -548.549417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.549417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990253 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.162 local terms energy: -144.957696 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -518.663124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.663124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641843 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.146 local terms energy: -147.085054 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -45.040 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -482.641123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.763978 (E_RNA) where: Base-Base interactions energy: -355.884 where: short stacking energy: -130.799 Base-Backbone interact. energy: 5.362 local terms energy: -133.242507 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -39.432 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -469.459092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.010162 (E_RNA) where: Base-Base interactions energy: -343.305 where: short stacking energy: -127.191 Base-Backbone interact. energy: -1.358 local terms energy: -127.346226 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.378940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.378940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694967 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.436041 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -590.252103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.252103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437775 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.174734 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -585.966582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.966582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.130302 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.000 local terms energy: -163.834467 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.995 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -573.887402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.887402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241052 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.002 local terms energy: -160.531010 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -568.098763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621159 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.002 local terms energy: -146.861394 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.522 (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: 407 Temperature: 1.150000 Total energy: -572.975286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237675 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.000 local terms energy: -156.318276 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.262 (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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -547.979253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.348448 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.001 local terms energy: -139.229881 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -484.321996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.700306 (E_RNA) where: Base-Base interactions energy: -364.037 where: short stacking energy: -124.709 Base-Backbone interact. energy: 1.301 local terms energy: -121.964669 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -38.547 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -518.476415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.476415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.062083 (E_RNA) where: Base-Base interactions energy: -390.049 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.021 local terms energy: -128.991712 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -491.838708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.838708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.881494 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.689 local terms energy: -112.317808 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -596.900124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023005 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.243 local terms energy: -166.216641 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.488 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -585.368739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576075 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.168 local terms energy: -168.425681 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.670082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107478 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.289 local terms energy: -168.925193 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -587.548727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099418 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -157.836838 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.660 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -569.329921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654497 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.156 local terms energy: -156.148932 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -562.119592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.644874 (E_RNA) where: Base-Base interactions energy: -412.543 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.001 local terms energy: -150.206936 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -536.394815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802331 (E_RNA) where: Base-Base interactions energy: -411.019 where: short stacking energy: -156.480 Base-Backbone interact. energy: 1.143 local terms energy: -126.926681 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -46.465 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: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -500.459223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.459223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.357426 (E_RNA) where: Base-Base interactions energy: -364.235 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.593 local terms energy: -137.930302 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -521.288558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736766 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.015 local terms energy: -130.508854 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -44.679 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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -480.174212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.926265 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.732 local terms energy: -116.610700 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -590.084032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447447 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.000 local terms energy: -165.295656 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -591.944353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121642 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.280 local terms energy: -165.705078 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -582.088643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461825 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.017 local terms energy: -161.090252 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -50.059 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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -570.022896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.022896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351816 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.002 local terms energy: -152.602070 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -564.506940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804887 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.017 local terms energy: -156.805367 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.640 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -565.131726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.131726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786352 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.014 local terms energy: -152.974136 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.367 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -544.075526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.075526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.939786 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.092 local terms energy: -139.978698 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -491.536892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814430 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -128.554 Base-Backbone interact. energy: -1.863 local terms energy: -131.891203 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -554.776417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704182 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.003 local terms energy: -141.727918 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.299 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: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -481.015938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.015938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.251368 (E_RNA) where: Base-Base interactions energy: -347.134 where: short stacking energy: -132.818 Base-Backbone interact. energy: -2.419 local terms energy: -132.698288 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -596.229229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306853 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.003 local terms energy: -162.208821 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -52.094 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: 410 Temperature: 0.950000 Total energy: -596.511809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.705117 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.001 local terms energy: -164.021969 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -53.514 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -581.892448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974942 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.002 local terms energy: -160.471983 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.950 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -565.942904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.942904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382001 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.002 local terms energy: -147.856139 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -564.257605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.257605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679379 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.281 local terms energy: -147.969178 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.422 (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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -565.843743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.843743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.166116 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.002 local terms energy: -148.102787 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -49.883 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -541.487599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792604 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.001 local terms energy: -138.363837 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -49.494 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -499.033606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.033606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.587077 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.690 local terms energy: -134.085389 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -523.835006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.385941 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.002 local terms energy: -134.671248 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -470.428003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.428003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.735037 (E_RNA) where: Base-Base interactions energy: -354.707 where: short stacking energy: -137.205 Base-Backbone interact. energy: 0.720 local terms energy: -127.748176 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 11.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -595.915353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.915353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.460742 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -163.866 Base-Backbone interact. energy: 0.576 local terms energy: -170.489074 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -586.654722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707171 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.241 local terms energy: -158.404623 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -593.313750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496444 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.001 local terms energy: -156.913514 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -51.922 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -573.610609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672242 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.002 local terms energy: -159.202412 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.664 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: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -566.330023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754761 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.002 local terms energy: -142.632904 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -545.835983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.835983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.064006 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.022 local terms energy: -149.909017 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -554.760563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.760563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.279516 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.006 local terms energy: -147.213227 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -46.553 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -526.941164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.510243 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.007 local terms energy: -134.397592 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -484.016068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.016068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.515195 (E_RNA) where: Base-Base interactions energy: -350.933 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.072 local terms energy: -138.106642 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -457.707005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.707005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.722290 (E_RNA) where: Base-Base interactions energy: -343.159 where: short stacking energy: -125.334 Base-Backbone interact. energy: 5.744 local terms energy: -122.306788 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -594.737632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.048328 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -168.157572 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.003 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -587.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629802 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.007 local terms energy: -163.348593 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.182 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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -580.562465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845160 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.014 local terms energy: -152.768915 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.131304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341082 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.000 local terms energy: -170.725089 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.721 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -539.641998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.075913 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.011 local terms energy: -148.217762 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -45.986 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -575.084801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307649 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.004 local terms energy: -160.404579 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.758 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: 412 Temperature: 1.200000 Total energy: -560.205166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441494 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.412 local terms energy: -152.607282 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -517.140624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.140624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.728730 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.006 local terms energy: -126.179852 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -43.898 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: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -489.639565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.639565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688197 (E_RNA) where: Base-Base interactions energy: -357.071 where: short stacking energy: -134.144 Base-Backbone interact. energy: 2.005 local terms energy: -143.899796 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -463.370645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.370645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.152543 (E_RNA) where: Base-Base interactions energy: -339.776 where: short stacking energy: -116.223 Base-Backbone interact. energy: 0.249 local terms energy: -128.036500 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -596.226452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265152 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.003 local terms energy: -162.389961 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -588.531251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605101 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.012 local terms energy: -169.672891 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.040 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: 413 Temperature: 1.000000 Total energy: -580.595319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775154 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.122 local terms energy: -156.154329 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -591.712719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.712719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274198 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.001 local terms energy: -167.958990 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -51.152 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -556.843810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.163791 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.002 local terms energy: -143.169131 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -568.481592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.481592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835515 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.002 local terms energy: -150.380793 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.702 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: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -558.106354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.106354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460460 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.014 local terms energy: -152.073122 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -44.773 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: 413 Temperature: 1.250000 Total energy: -552.763972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.763972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029883 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.001 local terms energy: -141.468794 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -479.429484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.429484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.887473 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -130.708 Base-Backbone interact. energy: 4.679 local terms energy: -132.966102 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -470.860133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.860133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155888 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -124.832 Base-Backbone interact. energy: 1.867 local terms energy: -118.839718 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -597.559063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.688166 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.001 local terms energy: -162.666570 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -591.571612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.571612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952255 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.004 local terms energy: -164.645222 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -584.590783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741104 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.172 local terms energy: -159.000346 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -571.261156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442631 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.001 local terms energy: -151.932350 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.512 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -572.862383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.862383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295266 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.000 local terms energy: -162.741782 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -538.517507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.517507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.650547 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.218 local terms energy: -133.991843 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -545.830835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.145954 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.164 local terms energy: -147.025964 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -557.783416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236707 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.001 local terms energy: -150.513652 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.265 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: 414 Temperature: 1.300000 Total energy: -485.487397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.487397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.138797 (E_RNA) where: Base-Base interactions energy: -356.030 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.200 local terms energy: -129.908029 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -38.508 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -474.542473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.542473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865660 (E_RNA) where: Base-Base interactions energy: -365.584 where: short stacking energy: -133.708 Base-Backbone interact. energy: 1.972 local terms energy: -116.254404 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -597.167519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194075 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.991785 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -594.729808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013708 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.002 local terms energy: -171.650510 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -588.113250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448062 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -157.606840 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.974 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: 415 Temperature: 1.050000 Total energy: -574.850749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153933 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -159.511 Base-Backbone interact. energy: 0.273 local terms energy: -163.079411 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -569.508951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952752 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.001 local terms energy: -159.636597 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -562.678742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881143 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.175 local terms energy: -148.631802 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -44.942 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -532.801688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.801688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725644 (E_RNA) where: Base-Base interactions energy: -399.708 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.003 local terms energy: -134.015058 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -44.234 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -545.497902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.497902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.030504 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.001 local terms energy: -135.879543 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -498.649861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.649861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535661 (E_RNA) where: Base-Base interactions energy: -374.599 where: short stacking energy: -139.502 Base-Backbone interact. energy: 2.015 local terms energy: -126.951568 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -469.428203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.428203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.290151 (E_RNA) where: Base-Base interactions energy: -349.901 where: short stacking energy: -126.070 Base-Backbone interact. energy: 0.549 local terms energy: -127.212564 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -595.271794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513056 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.123 local terms energy: -156.841290 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -590.824638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164547 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.005 local terms energy: -158.749845 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.299 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -580.286241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426318 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.243 local terms energy: -161.679191 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -574.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.074413 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.052 local terms energy: -150.975947 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.558 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -568.871269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921952 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -147.516000 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.107 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: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -564.210213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.640521 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.019 local terms energy: -148.425912 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -553.429893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.544864 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.169 local terms energy: -138.304878 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -515.036043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.036043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.866064 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.030 local terms energy: -129.684246 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -501.407761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.407761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.522236 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -141.752 Base-Backbone interact. energy: 2.434 local terms energy: -136.909216 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -476.705232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.705232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.615969 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.277 local terms energy: -122.963123 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -594.433682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552952 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.001 local terms energy: -166.907326 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -591.374266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.374266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544036 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.414 local terms energy: -163.588362 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -587.279802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546836 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.006 local terms energy: -167.255828 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -50.565 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: 417 Temperature: 1.050000 Total energy: -563.125319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368488 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.002 local terms energy: -151.601794 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -570.044126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.044126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413002 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.003 local terms energy: -149.591482 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -554.484364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.484364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643654 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.001 local terms energy: -153.470365 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -561.270697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805478 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.004 local terms energy: -147.887317 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.742 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -520.115046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.115046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.747498 (E_RNA) where: Base-Base interactions energy: -390.787 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.304 local terms energy: -129.656237 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -478.299140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.299140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.770704 (E_RNA) where: Base-Base interactions energy: -363.216 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.120 local terms energy: -118.435206 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -485.051307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.051307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.764877 (E_RNA) where: Base-Base interactions energy: -364.021 where: short stacking energy: -130.487 Base-Backbone interact. energy: -0.869 local terms energy: -123.370903 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -590.592133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770792 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.002 local terms energy: -162.481118 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.179 (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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -591.985323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.985323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476719 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.002 local terms energy: -171.476680 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -586.829960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.927686 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.002 local terms energy: -153.118265 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -50.359 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -579.281848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.281848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.451784 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -159.243 Base-Backbone interact. energy: 0.131 local terms energy: -160.176663 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -562.021618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.154570 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.000 local terms energy: -153.688352 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -563.608032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642371 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.000 local terms energy: -145.971682 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -551.566944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.566944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.991541 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.076 local terms energy: -143.785686 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -46.344 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: 418 Temperature: 1.250000 Total energy: -518.589788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.589788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.005459 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.006 local terms energy: -127.312582 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -489.694026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.694026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.077863 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -137.075 Base-Backbone interact. energy: 1.439 local terms energy: -125.395546 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -461.480478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.480478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.422463 (E_RNA) where: Base-Base interactions energy: -341.685 where: short stacking energy: -121.912 Base-Backbone interact. energy: -0.420 local terms energy: -120.317632 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -592.500823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889865 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.009 local terms energy: -164.585942 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -591.374741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.374741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504241 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.047 local terms energy: -158.880307 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.580 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -577.018709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285083 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.012 local terms energy: -151.602697 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -48.847 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -571.345259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648719 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.239 local terms energy: -155.396941 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.492547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.660694 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.008 local terms energy: -156.033983 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -560.649578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.649578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.217030 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.042 local terms energy: -157.168348 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -566.363218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789673 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.001 local terms energy: -158.469016 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.955 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: 419 Temperature: 1.250000 Total energy: -525.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.540866 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.001 local terms energy: -135.183691 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -47.082 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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -489.917875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.706467 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -135.941 Base-Backbone interact. energy: -1.395 local terms energy: -127.358304 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -466.854849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.854849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300369 (E_RNA) where: Base-Base interactions energy: -346.094 where: short stacking energy: -123.546 Base-Backbone interact. energy: 1.907 local terms energy: -128.113378 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -593.770093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890064 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.015 local terms energy: -162.134101 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.675 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -583.512503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730053 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.214 local terms energy: -163.202569 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -580.705292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817234 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.000 local terms energy: -159.952818 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.630 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -572.773397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.246981 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.004 local terms energy: -153.400690 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -568.685673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736366 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.003 local terms energy: -144.279838 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.950 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: 420 Temperature: 1.150000 Total energy: -564.671882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.671882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970563 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.002 local terms energy: -157.412956 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -551.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933345 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.333 local terms energy: -149.632228 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.777 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -522.467985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.140227 (E_RNA) where: Base-Base interactions energy: -387.509 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.006 local terms energy: -135.625344 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -473.027112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.027112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.521462 (E_RNA) where: Base-Base interactions energy: -349.389 where: short stacking energy: -123.728 Base-Backbone interact. energy: 2.363 local terms energy: -127.495948 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 1.494 (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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -483.219268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.219268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.110317 (E_RNA) where: Base-Base interactions energy: -352.429 where: short stacking energy: -123.546 Base-Backbone interact. energy: -1.146 local terms energy: -130.535032 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -598.512819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597877 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.014 local terms energy: -166.345075 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -589.309615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510386 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.003 local terms energy: -157.476944 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.627 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -583.418818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.019812 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.026 local terms energy: -169.510232 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -593.563599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820680 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.000 local terms energy: -167.132185 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.244 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -553.774828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992266 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.001 local terms energy: -151.594874 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -560.352522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.720028 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.003 local terms energy: -145.811683 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -559.299001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.299001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964311 (E_RNA) where: Base-Base interactions energy: -412.609 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.158 local terms energy: -147.197601 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -48.117 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -529.115715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.115715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352504 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.017 local terms energy: -135.692601 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -470.216148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.216148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.679232 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -124.916 Base-Backbone interact. energy: 0.820 local terms energy: -119.952274 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -488.249757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.249757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.699090 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.509 local terms energy: -126.991192 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -592.637932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752237 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.002 local terms energy: -159.855413 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -590.952135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.071524 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.011 local terms energy: -164.519366 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -583.036233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406046 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.001 local terms energy: -159.516553 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -569.889812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475145 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.001 local terms energy: -153.450950 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.042 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -551.612388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.612388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439477 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.180 local terms energy: -143.555864 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -561.810263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029692 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -159.084 Base-Backbone interact. energy: 0.306 local terms energy: -146.208608 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -550.274363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.274363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.738161 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.168 local terms energy: -145.022568 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -536.684399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.684399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.014579 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.245 local terms energy: -136.660377 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -486.690250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.690250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.301044 (E_RNA) where: Base-Base interactions energy: -347.373 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.669 local terms energy: -141.259365 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -430.479938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.479938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.959853 (E_RNA) where: Base-Base interactions energy: -322.935 where: short stacking energy: -116.270 Base-Backbone interact. energy: -0.438 local terms energy: -113.586154 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -590.447329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668512 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.002 local terms energy: -164.564040 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -589.014457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.079170 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.130 local terms energy: -162.675536 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -577.168838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544713 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.004 local terms energy: -164.486438 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -577.204682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364771 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.001 local terms energy: -149.717627 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -570.347047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.488201 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.001 local terms energy: -161.401904 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -569.507151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.677239 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.005 local terms energy: -155.291797 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.388 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -542.198881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161509 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.049 local terms energy: -147.759969 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -46.669 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -543.042483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.042483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.204283 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.002 local terms energy: -136.324375 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -487.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.215513 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -133.020 Base-Backbone interact. energy: -1.547 local terms energy: -111.967808 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -32.429 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -444.394187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.394187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.906038 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.248 local terms energy: -124.998283 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 5.512 (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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -591.640468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859033 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.055 local terms energy: -157.210779 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -595.569758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.569758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774215 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.001 local terms energy: -163.928154 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.848 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -577.002213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096190 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.158 local terms energy: -152.960081 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -577.189639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898350 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.001 local terms energy: -160.758322 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -566.541586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.080581 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.001 local terms energy: -143.424472 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.500 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -562.992381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092880 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.633 local terms energy: -144.876611 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -540.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163901 (E_RNA) where: Base-Base interactions energy: -394.957 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.049 local terms energy: -146.157666 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.143 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: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -556.110670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541217 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.022 local terms energy: -140.967187 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -453.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.197922 (E_RNA) where: Base-Base interactions energy: -342.346 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.274 local terms energy: -118.578653 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -484.371358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.371358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.092365 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -124.114 Base-Backbone interact. energy: 0.047 local terms energy: -123.770436 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.721 (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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -597.881657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157747 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.575004 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -584.793575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031340 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -157.484090 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.995 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -586.661380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.661380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743273 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.001 local terms energy: -159.208132 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.255 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -577.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263384 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.001 local terms energy: -165.458339 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -568.705464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.932736 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.003 local terms energy: -157.074087 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -559.737924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237731 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.003 local terms energy: -156.280179 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -49.635 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -544.359892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.359892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694377 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.042 local terms energy: -148.264941 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -46.923 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -557.871098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.871098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.023934 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.290 local terms energy: -145.043962 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -46.962 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -475.442976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.442976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114422 (E_RNA) where: Base-Base interactions energy: -349.582 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.171 local terms energy: -128.362023 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -473.076084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.076084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.324776 (E_RNA) where: Base-Base interactions energy: -355.263 where: short stacking energy: -127.407 Base-Backbone interact. energy: -0.100 local terms energy: -119.053051 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.249 (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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -598.489768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825331 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.005 local terms energy: -167.503251 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -588.571473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.571473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697625 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.002 local terms energy: -163.138150 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -591.025648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.025648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400150 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.280 local terms energy: -162.252299 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.509 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: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -582.180646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.231729 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.051 local terms energy: -152.818002 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -562.661638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063800 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.025 local terms energy: -157.198468 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -558.836474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.836474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311539 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.001 local terms energy: -148.757812 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.987 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -545.702008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.809623 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -153.690 Base-Backbone interact. energy: 0.105 local terms energy: -139.460815 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -544.054521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.054521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257717 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.011 local terms energy: -140.057009 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -47.599 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -483.989310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.989310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.929210 (E_RNA) where: Base-Base interactions energy: -348.826 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.759 local terms energy: -136.564498 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -469.523515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.523515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.599259 (E_RNA) where: Base-Base interactions energy: -342.895 where: short stacking energy: -118.662 Base-Backbone interact. energy: -1.953 local terms energy: -127.751533 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -593.940232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053076 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.001 local terms energy: -166.136984 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -589.346964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.511093 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.003 local terms energy: -163.503637 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.670 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -576.564685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714268 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.004 local terms energy: -155.727185 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -578.695623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.695623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.108167 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.003 local terms energy: -159.457722 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -565.115675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.115675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392462 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.137 local terms energy: -157.094707 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -46.493 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -566.712055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919840 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -160.901 Base-Backbone interact. energy: 1.057 local terms energy: -150.219920 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -556.539391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.776745 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -160.241 Base-Backbone interact. energy: 0.761 local terms energy: -139.331476 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -538.186890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.186890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.507317 (E_RNA) where: Base-Base interactions energy: -404.728 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.286 local terms energy: -133.976748 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -500.692805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.227067 (E_RNA) where: Base-Base interactions energy: -370.269 where: short stacking energy: -134.396 Base-Backbone interact. energy: 4.407 local terms energy: -137.019219 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -480.102890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.102890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.837596 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -128.359 Base-Backbone interact. energy: 0.537 local terms energy: -109.077158 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -35.460 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.786829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.895401 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.002 local terms energy: -174.749394 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -588.231962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.231962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423103 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.122 local terms energy: -162.536870 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -589.347146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596376 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.150130 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -570.866876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.866876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369324 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.002 local terms energy: -155.890650 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -561.745709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.279484 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.124 local terms energy: -146.352377 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -558.671648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.132064 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.006 local terms energy: -146.146044 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -553.438237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866562 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.003 local terms energy: -146.792042 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -556.007331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.296529 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.008 local terms energy: -158.356004 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -478.543897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.543897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.041172 (E_RNA) where: Base-Base interactions energy: -366.880 where: short stacking energy: -130.480 Base-Backbone interact. energy: 3.759 local terms energy: -115.919704 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.351 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -478.814834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.814834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.343882 (E_RNA) where: Base-Base interactions energy: -355.558 where: short stacking energy: -131.953 Base-Backbone interact. energy: 0.667 local terms energy: -125.453521 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -585.081206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348347 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -156.734929 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -592.721861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925799 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.003 local terms energy: -166.332018 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -53.356 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -571.875755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149851 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.002 local terms energy: -157.079376 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -583.597433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987079 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.281 local terms energy: -170.391060 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -569.058185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382146 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -154.737 Base-Backbone interact. energy: 0.172 local terms energy: -160.638009 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.078 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -552.566507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086163 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.002 local terms energy: -150.819774 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -549.271857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393336 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -149.104 Base-Backbone interact. energy: 0.218 local terms energy: -148.649597 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -50.950 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -554.030593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.168349 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.078 local terms energy: -149.156424 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -50.040 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -487.913256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.913256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.184700 (E_RNA) where: Base-Base interactions energy: -379.302 where: short stacking energy: -134.431 Base-Backbone interact. energy: 1.133 local terms energy: -110.015978 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -464.386888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.386888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.426677 (E_RNA) where: Base-Base interactions energy: -342.512 where: short stacking energy: -124.652 Base-Backbone interact. energy: -2.537 local terms energy: -122.378017 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -36.503 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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -601.440268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518194 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.000 local terms energy: -165.670015 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.592 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -573.549554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105989 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.011 local terms energy: -154.757162 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -576.335501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.335501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824729 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.002 local terms energy: -157.891890 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -577.581736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.617618 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.000 local terms energy: -149.674654 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -51.449 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -569.267275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551469 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.041 local terms energy: -151.321477 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -553.161528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567029 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.020 local terms energy: -148.447357 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -549.027924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788678 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.011 local terms energy: -144.341248 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.293 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -539.521123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.521123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.731752 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.005 local terms energy: -135.807532 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -492.080851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.080851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.937771 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -129.030 Base-Backbone interact. energy: 1.848 local terms energy: -136.689428 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -471.568661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.568661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.418758 (E_RNA) where: Base-Base interactions energy: -352.869 where: short stacking energy: -128.329 Base-Backbone interact. energy: 2.472 local terms energy: -125.022298 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -596.884404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166193 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.042 local terms energy: -168.167573 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -581.534852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818868 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -161.171 Base-Backbone interact. energy: 0.284 local terms energy: -152.034382 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.666 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -581.068877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145329 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.001 local terms energy: -153.540967 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -587.583471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770490 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -160.397536 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -570.259324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719871 (E_RNA) where: Base-Base interactions energy: -417.926 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.002 local terms energy: -152.792071 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -554.162783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.420549 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.002 local terms energy: -146.372746 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -548.610315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923921 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.011 local terms energy: -134.709762 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -535.917650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.917650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.446917 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.008 local terms energy: -144.941101 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.954 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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -473.331873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.331873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.912832 (E_RNA) where: Base-Base interactions energy: -360.532 where: short stacking energy: -132.096 Base-Backbone interact. energy: 5.143 local terms energy: -120.954142 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -484.681431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.681431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.367053 (E_RNA) where: Base-Base interactions energy: -355.363 where: short stacking energy: -126.152 Base-Backbone interact. energy: 2.238 local terms energy: -133.242094 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -605.448491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.448491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.593243 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.001 local terms energy: -173.262567 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -598.397017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420930 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -163.796612 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.485 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: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -587.548478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810771 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.005 local terms energy: -162.091817 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -572.589575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.772448 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.002 local terms energy: -153.786865 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -565.191374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.532045 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.001 local terms energy: -144.301062 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -564.498052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834388 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.001 local terms energy: -146.972786 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -549.197737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.975350 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.042 local terms energy: -144.355978 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -532.177971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.177971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.446441 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.005 local terms energy: -131.707140 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -46.852 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -490.494028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.494028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.322974 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -128.847 Base-Backbone interact. energy: -1.142 local terms energy: -131.501773 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -469.193742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.193742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.413838 (E_RNA) where: Base-Base interactions energy: -338.368 where: short stacking energy: -126.892 Base-Backbone interact. energy: 2.382 local terms energy: -140.428095 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -588.572478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777451 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.302 local terms energy: -163.750129 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -589.274435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.274435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457443 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.002 local terms energy: -158.861682 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -590.456115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870615 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.010 local terms energy: -175.223655 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -575.347345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843138 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.002 local terms energy: -152.352655 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -563.949366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380253 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.002 local terms energy: -151.057958 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -49.337 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -557.293935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474275 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.001 local terms energy: -151.171631 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -553.253702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.253702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674334 (E_RNA) where: Base-Base interactions energy: -408.860 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.123 local terms energy: -144.691417 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -534.664342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.664342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279921 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.005 local terms energy: -130.804003 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -488.124357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.630469 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -140.730 Base-Backbone interact. energy: 1.120 local terms energy: -128.036379 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -468.142040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.142040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.815031 (E_RNA) where: Base-Base interactions energy: -352.547 where: short stacking energy: -121.877 Base-Backbone interact. energy: -1.146 local terms energy: -115.122180 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -35.886 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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.350787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455202 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.000 local terms energy: -171.427609 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.721 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -582.775825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018447 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -160.091 Base-Backbone interact. energy: 1.479 local terms energy: -159.680116 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -581.956693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188507 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.002 local terms energy: -163.029575 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -577.254858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605960 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.003 local terms energy: -154.772339 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.860 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -565.807451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376458 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.006 local terms energy: -150.768075 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -572.127379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343110 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.002 local terms energy: -148.591243 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -551.207851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.207851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.477147 (E_RNA) where: Base-Base interactions energy: -405.265 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.396 local terms energy: -145.815965 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -535.736452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990211 (E_RNA) where: Base-Base interactions energy: -392.413 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.001 local terms energy: -143.576770 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -496.286555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.286555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.085414 (E_RNA) where: Base-Base interactions energy: -373.077 where: short stacking energy: -136.577 Base-Backbone interact. energy: 6.363 local terms energy: -131.890962 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -482.916400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.916400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.189335 (E_RNA) where: Base-Base interactions energy: -367.489 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.544 local terms energy: -117.156099 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -605.797331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.797331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875553 (E_RNA) where: Base-Base interactions energy: -441.697 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.001 local terms energy: -164.177657 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.257 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -593.950671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.087514 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -166.786461 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -573.047820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.047820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433183 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.003 local terms energy: -156.248622 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.237 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -571.974487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.974487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361918 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.001 local terms energy: -156.501934 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.431 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -574.146888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202222 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.004 local terms energy: -157.067223 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -549.327304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534129 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.004 local terms energy: -137.336227 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -549.097949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.207409 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.146 local terms energy: -155.275421 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -503.374610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.374610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.466868 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.421 local terms energy: -136.479748 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -530.273727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358809 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.002 local terms energy: -133.440621 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -48.794 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -495.159637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.159637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.722760 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -135.431 Base-Backbone interact. energy: 1.386 local terms energy: -121.662497 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -38.611 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -600.684258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.684258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147947 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.002 local terms energy: -174.958357 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -588.476814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.476814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841960 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.000 local terms energy: -160.571918 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.336 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -583.763825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.763825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927004 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.001 local terms energy: -157.262984 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -586.014729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.014729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365612 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.081 local terms energy: -163.019493 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -50.741 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -575.432302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711743 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.004 local terms energy: -153.557872 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -46.189 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -552.693451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810657 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.003 local terms energy: -143.643492 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -552.354544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.354544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633535 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.001 local terms energy: -136.481719 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -496.911522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.021729 (E_RNA) where: Base-Base interactions energy: -360.542 where: short stacking energy: -132.301 Base-Backbone interact. energy: 3.106 local terms energy: -142.888856 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -534.064449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.293529 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.002 local terms energy: -144.142888 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -473.160891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.160891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.173580 (E_RNA) where: Base-Base interactions energy: -350.540 where: short stacking energy: -120.669 Base-Backbone interact. energy: -1.736 local terms energy: -121.896872 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -587.944495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.077940 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.289 local terms energy: -157.170860 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -582.976639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194137 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.000 local terms energy: -162.015724 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -581.622037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022977 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.587 local terms energy: -158.310434 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -577.927765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983476 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.004 local terms energy: -155.024064 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.377 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -567.632946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263383 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.003 local terms energy: -146.799954 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.689 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -555.073066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.424745 (E_RNA) where: Base-Base interactions energy: -399.627 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.001 local terms energy: -155.796531 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.160 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -540.908697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155305 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.001 local terms energy: -138.838980 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -47.355 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -538.380908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.380908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606972 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.004 local terms energy: -139.998982 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.567 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -472.519078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.519078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.748759 (E_RNA) where: Base-Base interactions energy: -346.179 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.429 local terms energy: -128.140047 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.483 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -473.537119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.537119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012763 (E_RNA) where: Base-Base interactions energy: -358.066 where: short stacking energy: -131.859 Base-Backbone interact. energy: 5.938 local terms energy: -122.884353 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.476 (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: 438 Temperature: 0.900000 Total energy: -599.445750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663653 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.278571 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -593.021533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.021533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190444 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.001 local terms energy: -161.672561 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.599 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -587.521184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652384 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.480964 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -579.782700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986565 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.001 local terms energy: -164.253245 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -51.145 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -572.570976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763877 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.214767 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.762 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -557.013270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.417004 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.001 local terms energy: -146.197459 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -541.008606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142743 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.005 local terms energy: -131.366567 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -47.547 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -527.076435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.076435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.885363 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.001 local terms energy: -138.217566 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -47.300 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -488.972244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.658832 (E_RNA) where: Base-Base interactions energy: -367.923 where: short stacking energy: -135.996 Base-Backbone interact. energy: 0.223 local terms energy: -121.958820 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -472.849714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.849714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.904682 (E_RNA) where: Base-Base interactions energy: -350.541 where: short stacking energy: -122.558 Base-Backbone interact. energy: 0.830 local terms energy: -127.194566 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -594.007269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401099 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.238 local terms energy: -161.267529 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.290 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -590.865925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932082 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.156 local terms energy: -158.851648 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -584.496452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626574 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.012 local terms energy: -166.064633 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -591.679455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.679455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350778 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.156 local terms energy: -160.752908 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -566.688574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.688574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812379 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.002 local terms energy: -149.762283 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -565.895871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.895871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583752 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.197 local terms energy: -151.622558 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -539.123919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.123919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615446 (E_RNA) where: Base-Base interactions energy: -405.783 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.046 local terms energy: -133.785964 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -49.216 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -543.279705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.520103 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.239 local terms energy: -141.195917 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.020 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -496.254066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.254066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.361163 (E_RNA) where: Base-Base interactions energy: -362.475 where: short stacking energy: -128.746 Base-Backbone interact. energy: 0.821 local terms energy: -135.707748 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -481.420930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.835717 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.916 local terms energy: -120.581133 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -598.720821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920480 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -167.145272 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.215 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -592.944579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166248 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.240 local terms energy: -161.327542 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -590.142454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447030 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.001 local terms energy: -162.449508 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.782 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -567.593939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.593939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747710 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.001 local terms energy: -148.617809 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -560.381527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.381527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548896 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.005 local terms energy: -150.288762 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.778 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: 440 Temperature: 1.150000 Total energy: -568.911107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201331 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.005 local terms energy: -148.228040 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -537.535572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943143 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.007 local terms energy: -137.967357 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -46.081 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -541.356630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.356630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.745642 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -144.529 Base-Backbone interact. energy: 0.060 local terms energy: -150.190361 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.583 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -479.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.957546 (E_RNA) where: Base-Base interactions energy: -357.415 where: short stacking energy: -125.601 Base-Backbone interact. energy: 4.967 local terms energy: -130.509037 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -479.871777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.871777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.580482 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -140.553 Base-Backbone interact. energy: 0.599 local terms energy: -115.665716 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -37.049 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -598.891568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.891568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138735 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.001 local terms energy: -167.559690 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -51.134 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -593.374688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539602 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.014 local terms energy: -167.260310 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -591.290062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424497 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.003 local terms energy: -167.670966 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -577.617958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790687 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.003 local terms energy: -164.699663 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -565.610933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020229 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -149.435484 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -551.790309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.856814 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.002 local terms energy: -147.638247 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -45.962 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -557.060153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.060153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464714 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.290 local terms energy: -149.462417 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -550.179262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667559 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.003 local terms energy: -135.745511 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -48.765 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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -472.159131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.159131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.441318 (E_RNA) where: Base-Base interactions energy: -348.246 where: short stacking energy: -129.480 Base-Backbone interact. energy: -1.013 local terms energy: -129.458257 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -475.072081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.072081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.591875 (E_RNA) where: Base-Base interactions energy: -340.158 where: short stacking energy: -134.161 Base-Backbone interact. energy: 3.593 local terms energy: -143.026423 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -606.069067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126092 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.048 local terms energy: -170.959634 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -594.070289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282541 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.002 local terms energy: -168.582598 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -51.023 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -588.897963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374100 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.043 local terms energy: -160.937996 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -48.750 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -578.119294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.119294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126748 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.000 local terms energy: -161.115333 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -562.422504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030729 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.022 local terms energy: -145.660424 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -559.618606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.618606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931872 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.001 local terms energy: -137.479986 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -545.319073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.746476 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.014 local terms energy: -138.910044 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -554.377128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.768574 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.001 local terms energy: -148.816683 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -50.014 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: 442 Temperature: 1.300000 Total energy: -490.345050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.345050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.691182 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -132.595 Base-Backbone interact. energy: 2.678 local terms energy: -122.556481 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -37.894 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: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -470.926969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.926969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.569426 (E_RNA) where: Base-Base interactions energy: -344.508 where: short stacking energy: -124.624 Base-Backbone interact. energy: -1.416 local terms energy: -130.911546 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -597.149695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.149695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.686331 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.002 local terms energy: -168.932905 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.053 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -591.649041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865006 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.122 local terms energy: -164.141514 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -586.484902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840680 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.002 local terms energy: -165.019392 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -575.983836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516666 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.009 local terms energy: -150.741689 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -565.328940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993878 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.020 local terms energy: -151.788140 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -566.815280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143558 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.002 local terms energy: -156.460186 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -552.497160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.497160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817956 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.000 local terms energy: -141.114294 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -555.368385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034986 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.279 local terms energy: -149.416760 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -491.800874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.800874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.789004 (E_RNA) where: Base-Base interactions energy: -360.652 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.702 local terms energy: -135.435299 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 4.988 (S_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: 443 Temperature: 1.350000 Total energy: -478.049695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.446703 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -132.107 Base-Backbone interact. energy: 1.029 local terms energy: -117.616747 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 4.397 (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: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -596.231031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355011 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -164.567 Base-Backbone interact. energy: 0.543 local terms energy: -170.466560 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -597.140521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.528219 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.000 local terms energy: -171.162084 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.717 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: 444 Temperature: 1.000000 Total energy: -577.351548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558524 (E_RNA) where: Base-Base interactions energy: -421.738 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.016 local terms energy: -155.805086 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -566.632923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892954 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.043 local terms energy: -154.797553 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -49.530 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -568.051391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199338 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.041 local terms energy: -157.250472 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -560.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936098 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.000 local terms energy: -159.567479 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -543.947745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.947745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192483 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.125 local terms energy: -148.019867 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -529.751050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.236449 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.012 local terms energy: -141.719543 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.733 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -494.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661444 (E_RNA) where: Base-Base interactions energy: -376.528 where: short stacking energy: -139.158 Base-Backbone interact. energy: 4.176 local terms energy: -127.308788 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -476.833347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.833347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.202412 (E_RNA) where: Base-Base interactions energy: -359.236 where: short stacking energy: -133.643 Base-Backbone interact. energy: 2.100 local terms energy: -127.066678 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -595.245390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.418173 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.001 local terms energy: -164.003675 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -51.233 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: 445 Temperature: 0.950000 Total energy: -596.806637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.806637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967174 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.003 local terms energy: -157.836537 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -576.152894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.152894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291016 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.045 local terms energy: -154.508319 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -587.819915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.819915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964814 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -162.197932 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -49.474 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -562.425750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803119 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.008 local terms energy: -152.405795 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -571.380987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575499 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.038 local terms energy: -159.286604 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -546.365925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721880 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.001 local terms energy: -154.638685 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.521 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: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -543.437696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962691 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.001 local terms energy: -147.489751 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -486.918914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.918914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.220320 (E_RNA) where: Base-Base interactions energy: -347.013 where: short stacking energy: -132.943 Base-Backbone interact. energy: 0.620 local terms energy: -147.568640 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -468.134651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.057222 (E_RNA) where: Base-Base interactions energy: -352.251 where: short stacking energy: -126.156 Base-Backbone interact. energy: 8.863 local terms energy: -125.668557 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -39.068 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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -596.357277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648741 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.004 local terms energy: -163.156463 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -585.867075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046485 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.004 local terms energy: -157.057976 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -589.655626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826943 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.001 local terms energy: -164.328726 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -580.886212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.093135 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.004 local terms energy: -149.411926 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -567.693428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051737 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -164.143 Base-Backbone interact. energy: 1.029 local terms energy: -148.821372 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.876 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: 446 Temperature: 1.150000 Total energy: -567.711640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002930 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.066 local terms energy: -156.475783 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -550.750164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.750164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.752208 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.003 local terms energy: -154.787109 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -549.359397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.359397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768698 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.016 local terms energy: -143.309680 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -49.809 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -490.252288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.252288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.943941 (E_RNA) where: Base-Base interactions energy: -362.670 where: short stacking energy: -133.051 Base-Backbone interact. energy: -0.633 local terms energy: -131.641449 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -462.145598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.145598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.821423 (E_RNA) where: Base-Base interactions energy: -348.587 where: short stacking energy: -126.474 Base-Backbone interact. energy: 6.307 local terms energy: -128.116840 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.002662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064373 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.000 local terms energy: -165.533695 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -592.738314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909664 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.000 local terms energy: -165.836187 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -574.193530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417900 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.011 local terms energy: -150.938839 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.965 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -573.784527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163363 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.157 local terms energy: -162.151261 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -564.229183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397169 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.042 local terms energy: -142.167820 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -557.089733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513703 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.001 local terms energy: -151.828659 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -540.021495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850528 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.014 local terms energy: -150.775487 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -49.492 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -529.223551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.808411 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.006 local terms energy: -148.560201 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -47.985 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: 447 Temperature: 1.300000 Total energy: -487.507314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.507314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.598702 (E_RNA) where: Base-Base interactions energy: -362.176 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.257 local terms energy: -127.165597 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 2.091 (S_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: 447 Temperature: 1.350000 Total energy: -470.391625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.391625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.230050 (E_RNA) where: Base-Base interactions energy: -345.412 where: short stacking energy: -128.306 Base-Backbone interact. energy: 0.154 local terms energy: -129.660366 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.974661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.974661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.018268 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.238 local terms energy: -175.331375 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -593.756548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822422 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.003 local terms energy: -169.740277 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -52.341 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -572.945398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.137618 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.001 local terms energy: -150.449360 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.169666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.169666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370926 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.075 local terms energy: -162.387606 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -554.589285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.589285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156135 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.002 local terms energy: -143.298407 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -557.338915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.338915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.557115 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.011 local terms energy: -134.919853 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.514 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -541.062568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.062568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245224 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.049 local terms energy: -137.238774 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -46.865 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -536.383067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.383067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.925688 (E_RNA) where: Base-Base interactions energy: -394.037 where: short stacking energy: -151.360 Base-Backbone interact. energy: 0.783 local terms energy: -143.671263 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -498.479744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.162844 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.701 local terms energy: -129.024587 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -494.442729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.442729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.976305 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -135.069 Base-Backbone interact. energy: 6.686 local terms energy: -128.502199 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -39.101 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -604.201392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347121 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.001 local terms energy: -174.153391 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -593.340991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552273 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.157 local terms energy: -167.908118 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -568.294546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.294546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703016 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.003 local terms energy: -152.007850 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -576.856752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.856752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454632 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.001 local terms energy: -160.550579 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -569.651953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521806 (E_RNA) where: Base-Base interactions energy: -413.659 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.001 local terms energy: -156.861232 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -544.762534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.269116 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.060 local terms energy: -140.992031 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -558.251630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.790602 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.054 local terms energy: -152.758053 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -547.064806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368069 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.043 local terms energy: -141.787970 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -510.133429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.133429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.196020 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.510 local terms energy: -123.785029 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -41.830 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -483.935321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.639574 (E_RNA) where: Base-Base interactions energy: -357.701 where: short stacking energy: -128.221 Base-Backbone interact. energy: 4.607 local terms energy: -133.545358 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -597.517530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829189 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.025288 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -50.637 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -598.171410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350851 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.002 local terms energy: -161.984774 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -588.921618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.488861 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.165 local terms energy: -159.614807 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -565.093805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585659 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.001 local terms energy: -154.158397 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -558.433043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902644 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.019 local terms energy: -155.653928 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -544.636236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.636236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.809800 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.001 local terms energy: -142.366687 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -563.056692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.056692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211167 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.001 local terms energy: -152.311372 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -560.780410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.780410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336113 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.159 local terms energy: -146.339802 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -495.686299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.686299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.813778 (E_RNA) where: Base-Base interactions energy: -371.439 where: short stacking energy: -135.704 Base-Backbone interact. energy: 1.426 local terms energy: -131.800790 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -498.547179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.547179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.006059 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.406 local terms energy: -127.225275 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -37.880 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -598.531933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737598 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.000 local terms energy: -174.490270 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -585.727042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.727042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950197 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.046 local terms energy: -162.506298 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -587.674072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785972 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.238 local terms energy: -157.211643 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.272 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -564.476891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728493 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.577 local terms energy: -151.334941 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.777 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -569.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554463 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.496618 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -561.161103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462313 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.002 local terms energy: -145.430123 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.360 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -549.896174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.896174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.118359 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.007 local terms energy: -147.578963 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -546.525411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.525411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674280 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.005 local terms energy: -140.854150 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -494.077979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.077979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.373579 (E_RNA) where: Base-Base interactions energy: -354.419 where: short stacking energy: -130.981 Base-Backbone interact. energy: 0.017 local terms energy: -140.972029 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -477.303814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.303814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.174423 (E_RNA) where: Base-Base interactions energy: -350.670 where: short stacking energy: -131.298 Base-Backbone interact. energy: -0.481 local terms energy: -130.023453 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -600.608542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747817 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -167.487019 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.359 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -581.594073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.594073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.061981 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.001 local terms energy: -153.385129 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -585.448031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.448031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644466 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -162.334667 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -48.996 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -557.835277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.835277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.264945 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.214 local terms energy: -151.069578 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -571.271440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671397 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.001 local terms energy: -154.145551 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -564.621059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816027 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.016 local terms energy: -151.566103 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -554.871238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.871238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163130 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.005 local terms energy: -143.432639 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -541.417259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637239 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.206 local terms energy: -145.579211 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -491.967724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.967724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.083988 (E_RNA) where: Base-Base interactions energy: -361.457 where: short stacking energy: -136.925 Base-Backbone interact. energy: -2.639 local terms energy: -131.988519 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -461.179935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.179935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.391049 (E_RNA) where: Base-Base interactions energy: -335.621 where: short stacking energy: -127.654 Base-Backbone interact. energy: -0.910 local terms energy: -131.859777 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 7.211 (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: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -603.338405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.338405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484683 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.005 local terms energy: -170.161935 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -589.554898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899024 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.002 local terms energy: -161.831118 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.508 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: 453 Temperature: 1.000000 Total energy: -568.588548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.715716 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.043 local terms energy: -144.644172 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -579.259114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128932 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.008 local terms energy: -159.627708 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -557.084923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.323950 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.033 local terms energy: -154.163415 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -563.108700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.405607 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.043 local terms energy: -154.333281 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.228 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: 453 Temperature: 1.200000 Total energy: -550.948793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.948793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274193 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.002 local terms energy: -142.748547 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -541.522218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.522218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.817165 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.002 local terms energy: -142.607544 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -487.137898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.137898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.756175 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -141.923 Base-Backbone interact. energy: 0.260 local terms energy: -127.496787 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -483.734638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.734638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.083157 (E_RNA) where: Base-Base interactions energy: -365.405 where: short stacking energy: -129.926 Base-Backbone interact. energy: 6.402 local terms energy: -126.079166 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -37.994 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -593.698411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.759176 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.123 local terms energy: -163.342881 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -594.270554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856642 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.004 local terms energy: -170.116015 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -581.653138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046314 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.003 local terms energy: -150.380136 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -566.105575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764958 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.050 local terms energy: -149.443325 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.050 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -563.266571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.266571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583564 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.002 local terms energy: -143.078881 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -557.924500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357200 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -155.945 Base-Backbone interact. energy: 0.608 local terms energy: -149.187497 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -48.626 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -551.639726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.639726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187880 (E_RNA) where: Base-Base interactions energy: -403.152 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.001 local terms energy: -149.034751 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.110 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: 454 Temperature: 1.250000 Total energy: -532.478327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061113 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.016 local terms energy: -129.495524 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -49.367 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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -475.145438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.145438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.266117 (E_RNA) where: Base-Base interactions energy: -353.344 where: short stacking energy: -125.904 Base-Backbone interact. energy: 3.538 local terms energy: -126.459574 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -494.505820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.505820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.084113 (E_RNA) where: Base-Base interactions energy: -368.355 where: short stacking energy: -138.859 Base-Backbone interact. energy: 0.583 local terms energy: -134.099455 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -599.169664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.169664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309336 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.003 local terms energy: -161.838156 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -592.184758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372474 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.002 local terms energy: -161.827983 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -582.965342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220970 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.122 local terms energy: -163.501464 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -575.558724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650711 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.001 local terms energy: -154.789223 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.339 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -572.601549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.601549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878896 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.002 local terms energy: -146.734240 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.186 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -561.728751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055122 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.001 local terms energy: -141.277785 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -537.108795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.392685 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.041 local terms energy: -148.347906 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -534.797178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052141 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.157 local terms energy: -139.510727 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -43.856 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: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -488.389428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.389428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477162 (E_RNA) where: Base-Base interactions energy: -363.285 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.076 local terms energy: -130.116342 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 5.088 (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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -487.661150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.661150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.540332 (E_RNA) where: Base-Base interactions energy: -367.239 where: short stacking energy: -135.618 Base-Backbone interact. energy: -0.260 local terms energy: -121.226264 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -587.904444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.382338 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.106 local terms energy: -161.810699 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.057 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -594.094677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380220 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.000 local terms energy: -168.144043 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -574.337336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732193 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.001 local terms energy: -160.032213 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.934 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -577.722392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872365 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.002 local terms energy: -158.893002 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -51.564 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -562.116511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684619 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.003 local terms energy: -156.076152 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -50.304 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -565.779741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044181 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.009 local terms energy: -154.903498 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -546.729766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.729766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.034229 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.022 local terms energy: -141.546401 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -546.114986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.114986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.361408 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.032 local terms energy: -142.500860 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -494.243217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.791787 (E_RNA) where: Base-Base interactions energy: -363.677 where: short stacking energy: -125.218 Base-Backbone interact. energy: -1.019 local terms energy: -130.096150 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -499.730847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.730847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.344681 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -146.338 Base-Backbone interact. energy: 2.493 local terms energy: -122.612129 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.617 (S_LIMSPR_RNA) out arg RESULTS//1/ID_80-21f4a9bb_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -594.662323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740400 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.000 local terms energy: -161.832571 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -590.080684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.239170 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.003 local terms energy: -164.171770 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -49.098 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: 457 Temperature: 1.000000 Total energy: -568.434272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632848 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.002 local terms energy: -151.900279 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -575.822455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329408 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.002 local terms energy: -162.312095 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.594 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -569.793719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022162 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.001 local terms energy: -163.558006 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.112 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -555.792080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.792080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.615815 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.046 local terms energy: -153.994266 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -546.880436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.880436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419754 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.027 local terms energy: -140.924913 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -561.879827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.215734 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.290 local terms energy: -155.436226 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -482.273990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.446890 (E_RNA) where: Base-Base interactions energy: -358.831 where: short stacking energy: -128.017 Base-Backbone interact. energy: 2.765 local terms energy: -131.380893 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -472.918341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.918341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.347327 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.665 local terms energy: -136.733291 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)