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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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/H16-00a9f4fb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-00a9f4fb/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _AUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: AUGUGUGUGUGUGUGUGUGUG 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: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 660.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943155 (E_RNA) where: Base-Base interactions energy: -1.148 where: short stacking energy: -1.148 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: 759.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -344.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.462534 (E_RNA) where: Base-Base interactions energy: -239.681 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.115 local terms energy: -120.526909 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.860 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -291.078671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.078671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.032773 (E_RNA) where: Base-Base interactions energy: -203.501 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.100 local terms energy: -108.928289 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 17.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -326.150478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.150478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.719168 (E_RNA) where: Base-Base interactions energy: -216.353 where: short stacking energy: -94.391 Base-Backbone interact. energy: -0.692 local terms energy: -128.521542 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 18.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -286.267084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.267084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792636 (E_RNA) where: Base-Base interactions energy: -200.792 where: short stacking energy: -74.309 Base-Backbone interact. energy: -0.210 local terms energy: -103.068464 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 17.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -261.116621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.116621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.255758 (E_RNA) where: Base-Base interactions energy: -178.562 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.185 local terms energy: -106.508632 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 24.139 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -266.013456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.013456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.236426 (E_RNA) where: Base-Base interactions energy: -177.659 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.122 local terms energy: -100.455242 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -200.868468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.868468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.438781 (E_RNA) where: Base-Base interactions energy: -131.800 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.669 local terms energy: -96.970066 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 28.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -190.562623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.562623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.707260 (E_RNA) where: Base-Base interactions energy: -125.022 where: short stacking energy: -75.928 Base-Backbone interact. energy: -1.530 local terms energy: -96.155116 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 32.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -216.111361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.111361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.539252 (E_RNA) where: Base-Base interactions energy: -135.697 where: short stacking energy: -71.329 Base-Backbone interact. energy: -1.020 local terms energy: -105.822406 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 26.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -170.308482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.308482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.689358 (E_RNA) where: Base-Base interactions energy: -91.761 where: short stacking energy: -60.867 Base-Backbone interact. energy: -0.956 local terms energy: -102.301776 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 24.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -379.624700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.624700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.288523 (E_RNA) where: Base-Base interactions energy: -262.576 where: short stacking energy: -115.188 Base-Backbone interact. energy: -0.266 local terms energy: -131.446625 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 14.664 (S_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: 3 Temperature: 0.950000 Total energy: -350.538156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.538156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.845151 (E_RNA) where: Base-Base interactions energy: -242.371 where: short stacking energy: -115.396 Base-Backbone interact. energy: -1.116 local terms energy: -125.003056 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 17.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -332.770794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.770794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.098693 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -102.643 Base-Backbone interact. energy: -0.478 local terms energy: -115.459901 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 13.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -306.839017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.839017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.245154 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -102.807 Base-Backbone interact. energy: -0.288 local terms energy: -110.064318 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -295.242800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.242800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.159668 (E_RNA) where: Base-Base interactions energy: -208.399 where: short stacking energy: -85.351 Base-Backbone interact. energy: 2.104 local terms energy: -105.865010 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 16.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -289.018173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.018173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.074896 (E_RNA) where: Base-Base interactions energy: -203.945 where: short stacking energy: -83.083 Base-Backbone interact. energy: -0.727 local terms energy: -98.425512 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 13.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -275.942787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.942787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.478863 (E_RNA) where: Base-Base interactions energy: -190.249 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.278 local terms energy: -108.463430 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 22.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -271.501327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.501327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.665741 (E_RNA) where: Base-Base interactions energy: -173.174 where: short stacking energy: -80.396 Base-Backbone interact. energy: -1.447 local terms energy: -116.044991 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 19.164 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -270.111191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.111191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.305947 (E_RNA) where: Base-Base interactions energy: -171.278 where: short stacking energy: -79.863 Base-Backbone interact. energy: -0.537 local terms energy: -114.491462 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 16.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -207.166964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.166964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.068254 (E_RNA) where: Base-Base interactions energy: -140.972 where: short stacking energy: -63.559 Base-Backbone interact. energy: -0.834 local terms energy: -86.891871 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 19.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -377.548088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.548088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.556395 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -109.151 Base-Backbone interact. energy: -0.566 local terms energy: -127.034022 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 14.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -357.797187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.797187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.668886 (E_RNA) where: Base-Base interactions energy: -251.829 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.906 local terms energy: -122.933853 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 17.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -349.438822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.438822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.947764 (E_RNA) where: Base-Base interactions energy: -241.360 where: short stacking energy: -103.869 Base-Backbone interact. energy: -1.431 local terms energy: -122.156479 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 15.509 (S_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: 4 Temperature: 1.050000 Total energy: -321.876753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.876753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.762429 (E_RNA) where: Base-Base interactions energy: -227.123 where: short stacking energy: -107.171 Base-Backbone interact. energy: -0.404 local terms energy: -111.235905 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 16.886 (S_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: 4 Temperature: 1.100000 Total energy: -312.745564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.745564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.848325 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.336 local terms energy: -118.396582 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 14.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -308.280718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.280718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.051078 (E_RNA) where: Base-Base interactions energy: -210.901 where: short stacking energy: -93.169 Base-Backbone interact. energy: -1.707 local terms energy: -113.442747 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 17.770 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -274.645357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.645357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.181738 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.939 local terms energy: -116.634169 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 22.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -257.875358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.875358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.471250 (E_RNA) where: Base-Base interactions energy: -168.600 where: short stacking energy: -74.309 Base-Backbone interact. energy: -0.129 local terms energy: -109.741864 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 20.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -262.246686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.246686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.178800 (E_RNA) where: Base-Base interactions energy: -180.415 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.956 local terms energy: -95.807699 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 14.932 (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: 4 Temperature: 1.350000 Total energy: -230.486264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.486264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.687053 (E_RNA) where: Base-Base interactions energy: -141.548 where: short stacking energy: -67.681 Base-Backbone interact. energy: -1.375 local terms energy: -109.763848 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 22.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -398.936297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.936297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.730367 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -121.209 Base-Backbone interact. energy: -1.907 local terms energy: -147.543873 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 13.794 (S_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: 5 Temperature: 0.950000 Total energy: -382.777071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.777071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.107801 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.257 local terms energy: -137.339864 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 14.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -349.301398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.301398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.933937 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.730 local terms energy: -134.469419 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 16.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -333.067120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.067120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.257903 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -86.641 Base-Backbone interact. energy: -2.416 local terms energy: -114.814969 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 12.191 (S_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: 5 Temperature: 1.100000 Total energy: -341.855422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.855422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.966155 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -105.528 Base-Backbone interact. energy: -1.185 local terms energy: -117.550559 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 15.111 (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: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -324.793424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.793424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.605954 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -101.312 Base-Backbone interact. energy: -0.168 local terms energy: -115.261062 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 16.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -277.373857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.776362 (E_RNA) where: Base-Base interactions energy: -192.963 where: short stacking energy: -99.603 Base-Backbone interact. energy: 1.741 local terms energy: -112.554724 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 26.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -267.715676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.715676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.229563 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.657 local terms energy: -96.451480 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 16.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -268.593611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.593611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.310937 (E_RNA) where: Base-Base interactions energy: -172.287 where: short stacking energy: -80.627 Base-Backbone interact. energy: -0.467 local terms energy: -109.556728 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 13.717 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -240.927019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.927019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.782223 (E_RNA) where: Base-Base interactions energy: -170.255 where: short stacking energy: -76.979 Base-Backbone interact. energy: -0.326 local terms energy: -88.201475 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 17.855 (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: 6 Temperature: 0.900000 Total energy: -391.947335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.947335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.377531 (E_RNA) where: Base-Base interactions energy: -266.866 where: short stacking energy: -121.026 Base-Backbone interact. energy: -0.180 local terms energy: -140.331087 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 15.430 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -379.977968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.977968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.929035 (E_RNA) where: Base-Base interactions energy: -262.444 where: short stacking energy: -125.544 Base-Backbone interact. energy: -0.172 local terms energy: -135.312850 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 17.951 (S_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: -358.381767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.381767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.058626 (E_RNA) where: Base-Base interactions energy: -253.945 where: short stacking energy: -110.680 Base-Backbone interact. energy: 0.567 local terms energy: -119.037391 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 13.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -363.801738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.801738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.373802 (E_RNA) where: Base-Base interactions energy: -252.449 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.726 local terms energy: -121.198699 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 10.572 (S_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: 6 Temperature: 1.100000 Total energy: -351.173422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.173422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.676633 (E_RNA) where: Base-Base interactions energy: -239.326 where: short stacking energy: -102.871 Base-Backbone interact. energy: 1.595 local terms energy: -127.490418 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -325.345404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.345404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.247993 (E_RNA) where: Base-Base interactions energy: -231.667 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.658 local terms energy: -106.236808 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 10.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -286.611890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.611890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.061235 (E_RNA) where: Base-Base interactions energy: -189.842 where: short stacking energy: -70.116 Base-Backbone interact. energy: -1.769 local terms energy: -113.450218 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 18.449 (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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -284.086931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.086931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.617423 (E_RNA) where: Base-Base interactions energy: -205.169 where: short stacking energy: -98.739 Base-Backbone interact. energy: -0.284 local terms energy: -104.164774 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 25.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -251.907438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.907438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.442909 (E_RNA) where: Base-Base interactions energy: -162.636 where: short stacking energy: -77.249 Base-Backbone interact. energy: -0.037 local terms energy: -107.770465 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 18.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -254.972688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.972688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005911 (E_RNA) where: Base-Base interactions energy: -171.606 where: short stacking energy: -71.805 Base-Backbone interact. energy: 0.733 local terms energy: -110.132457 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 26.033 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -396.892096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.892096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.197235 (E_RNA) where: Base-Base interactions energy: -272.959 where: short stacking energy: -120.568 Base-Backbone interact. energy: -0.454 local terms energy: -140.784547 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 17.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -375.624894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.624894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.764297 (E_RNA) where: Base-Base interactions energy: -262.081 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.924 local terms energy: -128.223727 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 15.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -379.295117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.295117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.945537 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.430 local terms energy: -133.147291 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 16.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -360.905035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.905035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.584134 (E_RNA) where: Base-Base interactions energy: -244.780 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.912 local terms energy: -129.892437 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 14.679 (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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -374.932689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.932689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581017 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -117.131 Base-Backbone interact. energy: -0.792 local terms energy: -132.131141 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 18.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -303.038819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.038819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.591416 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -89.736 Base-Backbone interact. energy: -1.544 local terms energy: -121.676052 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 18.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -318.287532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.287532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.704475 (E_RNA) where: Base-Base interactions energy: -219.897 where: short stacking energy: -96.473 Base-Backbone interact. energy: -1.269 local terms energy: -113.537968 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 16.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -320.807992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.807992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.404344 (E_RNA) where: Base-Base interactions energy: -221.714 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.202 local terms energy: -113.269275 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -262.536020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.536020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.844042 (E_RNA) where: Base-Base interactions energy: -190.677 where: short stacking energy: -84.567 Base-Backbone interact. energy: -0.360 local terms energy: -90.807343 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 19.308 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -251.723627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.723627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.729046 (E_RNA) where: Base-Base interactions energy: -179.521 where: short stacking energy: -80.149 Base-Backbone interact. energy: -1.224 local terms energy: -99.984497 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 29.005 (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: 8 Temperature: 0.900000 Total energy: -379.678760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.678760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.488682 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -115.374 Base-Backbone interact. energy: -0.341 local terms energy: -141.621994 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 14.810 (S_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: 8 Temperature: 0.950000 Total energy: -371.422553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.422553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.881999 (E_RNA) where: Base-Base interactions energy: -253.892 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.399 local terms energy: -130.666243 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 13.459 (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: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -390.945578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.945578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.102084 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.967 local terms energy: -141.673968 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 15.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -350.194387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.194387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.418687 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -103.247 Base-Backbone interact. energy: -1.145 local terms energy: -133.245270 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 20.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -355.450533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.450533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.084363 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.533 local terms energy: -123.582230 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 10.634 (S_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: 8 Temperature: 1.150000 Total energy: -328.228333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.228333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.686972 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.557 local terms energy: -116.127070 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 11.459 (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: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -338.772674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.791554 (E_RNA) where: Base-Base interactions energy: -230.367 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.264 local terms energy: -118.159783 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -342.614428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.614428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.538746 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -95.786 Base-Backbone interact. energy: 1.498 local terms energy: -126.443957 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -259.972619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.972619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.642857 (E_RNA) where: Base-Base interactions energy: -179.154 where: short stacking energy: -85.546 Base-Backbone interact. energy: 0.770 local terms energy: -98.258507 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -7.757 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 16.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -259.966227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.966227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.269436 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.261 local terms energy: -87.912727 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 21.303 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -392.105063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.105063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.788948 (E_RNA) where: Base-Base interactions energy: -271.025 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.566 local terms energy: -138.198269 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 17.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -409.672588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.672588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.804730 (E_RNA) where: Base-Base interactions energy: -285.549 where: short stacking energy: -118.237 Base-Backbone interact. energy: -1.214 local terms energy: -137.041939 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 14.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -371.320436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.320436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.930524 (E_RNA) where: Base-Base interactions energy: -257.087 where: short stacking energy: -104.974 Base-Backbone interact. energy: -1.131 local terms energy: -127.712316 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 14.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -370.178714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.178714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.298967 (E_RNA) where: Base-Base interactions energy: -254.290 where: short stacking energy: -107.110 Base-Backbone interact. energy: -1.214 local terms energy: -129.794804 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 15.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -351.946979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.058950 (E_RNA) where: Base-Base interactions energy: -242.738 where: short stacking energy: -97.740 Base-Backbone interact. energy: -0.872 local terms energy: -123.449747 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 15.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -373.380534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.677827 (E_RNA) where: Base-Base interactions energy: -260.057 where: short stacking energy: -114.022 Base-Backbone interact. energy: -1.244 local terms energy: -124.377305 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 12.297 (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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -316.265683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.265683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.194700 (E_RNA) where: Base-Base interactions energy: -229.083 where: short stacking energy: -93.132 Base-Backbone interact. energy: -0.995 local terms energy: -107.400831 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 20.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -331.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.520803 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -104.147 Base-Backbone interact. energy: 1.144 local terms energy: -122.304472 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 15.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -290.025827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.025827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.317542 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.517 local terms energy: -101.335693 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 15.292 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -254.383332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.383332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.640039 (E_RNA) where: Base-Base interactions energy: -174.677 where: short stacking energy: -75.528 Base-Backbone interact. energy: -0.299 local terms energy: -99.663369 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 20.257 (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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -404.655487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.545111 (E_RNA) where: Base-Base interactions energy: -275.143 where: short stacking energy: -95.972 Base-Backbone interact. energy: -1.932 local terms energy: -138.469984 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -384.932061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.932061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.885715 (E_RNA) where: Base-Base interactions energy: -259.609 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.422 local terms energy: -140.854436 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 15.954 (S_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: 10 Temperature: 1.000000 Total energy: -370.688553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.688553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.315605 (E_RNA) where: Base-Base interactions energy: -255.054 where: short stacking energy: -111.363 Base-Backbone interact. energy: -1.342 local terms energy: -123.919936 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -391.862954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.862954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.102552 (E_RNA) where: Base-Base interactions energy: -275.867 where: short stacking energy: -109.967 Base-Backbone interact. energy: 1.221 local terms energy: -126.544956 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -392.095633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.095633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.688594 (E_RNA) where: Base-Base interactions energy: -272.066 where: short stacking energy: -120.545 Base-Backbone interact. energy: 0.091 local terms energy: -129.714103 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -337.064890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.117050 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.212 local terms energy: -125.726386 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 15.052 (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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -352.404732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.404732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.425997 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.135 local terms energy: -121.112460 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 22.021 (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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -315.741203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.741203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.091876 (E_RNA) where: Base-Base interactions energy: -225.570 where: short stacking energy: -100.080 Base-Backbone interact. energy: -1.764 local terms energy: -104.725715 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 15.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -289.697734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.697734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.000317 (E_RNA) where: Base-Base interactions energy: -199.913 where: short stacking energy: -79.920 Base-Backbone interact. energy: 0.364 local terms energy: -111.450959 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 21.303 (S_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: -256.163840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.163840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.286341 (E_RNA) where: Base-Base interactions energy: -178.298 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.016 local terms energy: -96.972040 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 19.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -400.903292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.903292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.548319 (E_RNA) where: Base-Base interactions energy: -282.378 where: short stacking energy: -110.312 Base-Backbone interact. energy: -1.116 local terms energy: -129.054294 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -370.597282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.597282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.819020 (E_RNA) where: Base-Base interactions energy: -258.483 where: short stacking energy: -105.412 Base-Backbone interact. energy: -0.863 local terms energy: -125.473473 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 14.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -393.192516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.192516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.981112 (E_RNA) where: Base-Base interactions energy: -271.373 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.530 local terms energy: -130.077439 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 8.789 (S_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: 11 Temperature: 1.050000 Total energy: -385.826384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.826384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.374423 (E_RNA) where: Base-Base interactions energy: -267.649 where: short stacking energy: -125.257 Base-Backbone interact. energy: -0.648 local terms energy: -131.076847 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -377.086428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.176351 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -115.345 Base-Backbone interact. energy: -1.480 local terms energy: -129.883472 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 16.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -359.362807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.362807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.814432 (E_RNA) where: Base-Base interactions energy: -236.160 where: short stacking energy: -104.004 Base-Backbone interact. energy: 0.999 local terms energy: -136.653953 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 12.452 (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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -327.701777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.701777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429741 (E_RNA) where: Base-Base interactions energy: -230.119 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.631 local terms energy: -110.680454 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 13.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -327.528029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.528029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.949507 (E_RNA) where: Base-Base interactions energy: -215.982 where: short stacking energy: -91.547 Base-Backbone interact. energy: -1.447 local terms energy: -123.520601 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 13.421 (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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -296.792422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.792422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.215055 (E_RNA) where: Base-Base interactions energy: -206.025 where: short stacking energy: -84.893 Base-Backbone interact. energy: 0.824 local terms energy: -107.014220 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 15.423 (S_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: -248.942384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.942384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.702729 (E_RNA) where: Base-Base interactions energy: -165.728 where: short stacking energy: -66.677 Base-Backbone interact. energy: 1.016 local terms energy: -109.143615 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 24.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -416.332637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.332637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.833338 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -112.095 Base-Backbone interact. energy: 0.657 local terms energy: -138.378101 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 10.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -372.303016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.303016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.045306 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.570 local terms energy: -132.450665 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 12.742 (S_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: 12 Temperature: 1.000000 Total energy: -398.968099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.968099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706833 (E_RNA) where: Base-Base interactions energy: -274.192 where: short stacking energy: -115.186 Base-Backbone interact. energy: -1.572 local terms energy: -134.811311 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -395.399376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.399376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.304455 (E_RNA) where: Base-Base interactions energy: -271.568 where: short stacking energy: -110.477 Base-Backbone interact. energy: 4.088 local terms energy: -140.824129 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 12.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -357.393979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.393979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.615909 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -105.174 Base-Backbone interact. energy: -1.088 local terms energy: -123.615578 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 11.222 (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: 12 Temperature: 1.150000 Total energy: -384.808353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.808353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.781927 (E_RNA) where: Base-Base interactions energy: -262.821 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.268 local terms energy: -130.693593 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -346.243916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.243916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291559 (E_RNA) where: Base-Base interactions energy: -248.830 where: short stacking energy: -103.726 Base-Backbone interact. energy: -1.122 local terms energy: -112.340085 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 16.048 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -316.181158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.181158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.252000 (E_RNA) where: Base-Base interactions energy: -220.802 where: short stacking energy: -84.465 Base-Backbone interact. energy: 0.164 local terms energy: -110.614354 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 15.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -300.144208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.144208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.925596 (E_RNA) where: Base-Base interactions energy: -196.304 where: short stacking energy: -94.272 Base-Backbone interact. energy: -0.308 local terms energy: -123.313599 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -256.510678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.510678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.040126 (E_RNA) where: Base-Base interactions energy: -172.356 where: short stacking energy: -74.309 Base-Backbone interact. energy: 3.296 local terms energy: -102.980377 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 15.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -416.755547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.755547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.640235 (E_RNA) where: Base-Base interactions energy: -293.400 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.474 local terms energy: -138.766001 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 15.885 (S_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: 13 Temperature: 0.950000 Total energy: -420.888509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.888509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.139349 (E_RNA) where: Base-Base interactions energy: -288.115 where: short stacking energy: -114.620 Base-Backbone interact. energy: -1.808 local terms energy: -137.455986 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -379.391016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.391016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.514716 (E_RNA) where: Base-Base interactions energy: -264.040 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.594 local terms energy: -132.880836 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 18.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -373.240204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.240204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.703095 (E_RNA) where: Base-Base interactions energy: -258.522 where: short stacking energy: -109.308 Base-Backbone interact. energy: -0.653 local terms energy: -127.528519 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 13.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -344.835704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.835704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.286382 (E_RNA) where: Base-Base interactions energy: -244.386 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.189 local terms energy: -113.710670 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 13.451 (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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -385.504356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.759711 (E_RNA) where: Base-Base interactions energy: -272.401 where: short stacking energy: -118.629 Base-Backbone interact. energy: -0.790 local terms energy: -126.568811 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 14.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -354.006212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.919714 (E_RNA) where: Base-Base interactions energy: -248.374 where: short stacking energy: -95.941 Base-Backbone interact. energy: 0.653 local terms energy: -118.198762 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 11.914 (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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -356.366110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.366110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.446809 (E_RNA) where: Base-Base interactions energy: -250.014 where: short stacking energy: -98.288 Base-Backbone interact. energy: 1.295 local terms energy: -118.728565 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -314.251945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.251945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.970047 (E_RNA) where: Base-Base interactions energy: -208.633 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.408 local terms energy: -117.109956 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 11.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -315.646824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.646824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.605425 (E_RNA) where: Base-Base interactions energy: -224.328 where: short stacking energy: -101.437 Base-Backbone interact. energy: -1.442 local terms energy: -101.835617 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 11.959 (S_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: -421.925567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.925567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.911045 (E_RNA) where: Base-Base interactions energy: -289.626 where: short stacking energy: -123.260 Base-Backbone interact. energy: 0.279 local terms energy: -139.564839 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -395.210815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.210815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.503433 (E_RNA) where: Base-Base interactions energy: -269.772 where: short stacking energy: -123.425 Base-Backbone interact. energy: -1.287 local terms energy: -139.444491 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 15.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -392.923668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.923668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.146878 (E_RNA) where: Base-Base interactions energy: -265.019 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.141 local terms energy: -141.987201 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 14.223 (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: 14 Temperature: 1.050000 Total energy: -367.266589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.266589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.756070 (E_RNA) where: Base-Base interactions energy: -250.441 where: short stacking energy: -117.350 Base-Backbone interact. energy: -0.099 local terms energy: -130.216244 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 13.489 (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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -405.646448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.646448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.855284 (E_RNA) where: Base-Base interactions energy: -272.308 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.178 local terms energy: -140.368642 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 7.209 (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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -300.318456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.318456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.833938 (E_RNA) where: Base-Base interactions energy: -200.679 where: short stacking energy: -90.046 Base-Backbone interact. energy: 0.385 local terms energy: -115.539919 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 15.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -405.189423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.592204 (E_RNA) where: Base-Base interactions energy: -279.721 where: short stacking energy: -125.778 Base-Backbone interact. energy: -0.000 local terms energy: -132.870761 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -368.801827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.801827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.752057 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -113.876 Base-Backbone interact. energy: -1.936 local terms energy: -116.284938 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 12.950 (S_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: 14 Temperature: 1.300000 Total energy: -345.467319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.467319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.911399 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -112.452 Base-Backbone interact. energy: -0.030 local terms energy: -119.631046 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 11.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -303.489942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.489942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.984840 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -94.125 Base-Backbone interact. energy: 1.793 local terms energy: -119.770316 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 16.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -429.568473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.568473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.845681 (E_RNA) where: Base-Base interactions energy: -298.281 where: short stacking energy: -125.182 Base-Backbone interact. energy: -2.417 local terms energy: -140.147899 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 11.277 (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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -386.355761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.355761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.484717 (E_RNA) where: Base-Base interactions energy: -261.120 where: short stacking energy: -113.773 Base-Backbone interact. energy: 0.391 local terms energy: -140.755671 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 15.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -392.984313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.984313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.734571 (E_RNA) where: Base-Base interactions energy: -264.882 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.225 local terms energy: -141.627418 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 13.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -393.933501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.748564 (E_RNA) where: Base-Base interactions energy: -267.891 where: short stacking energy: -113.364 Base-Backbone interact. energy: -1.506 local terms energy: -134.351926 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -380.174697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.174697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.798551 (E_RNA) where: Base-Base interactions energy: -256.764 where: short stacking energy: -118.401 Base-Backbone interact. energy: -2.100 local terms energy: -138.934122 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 17.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -409.227099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.227099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.095949 (E_RNA) where: Base-Base interactions energy: -284.254 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.405 local terms energy: -135.436831 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -309.681396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.681396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.173368 (E_RNA) where: Base-Base interactions energy: -206.512 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.305 local terms energy: -116.355622 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 13.492 (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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -370.998387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.998387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.064993 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -114.085 Base-Backbone interact. energy: 0.403 local terms energy: -124.102614 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -310.663721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.663721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.601202 (E_RNA) where: Base-Base interactions energy: -215.275 where: short stacking energy: -87.628 Base-Backbone interact. energy: -1.102 local terms energy: -109.223849 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 14.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -277.617809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.617809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.522672 (E_RNA) where: Base-Base interactions energy: -187.194 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.641 local terms energy: -107.687814 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 17.905 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -417.139726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.139726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.601212 (E_RNA) where: Base-Base interactions energy: -290.577 where: short stacking energy: -130.031 Base-Backbone interact. energy: 3.730 local terms energy: -139.754019 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -382.277739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.277739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.734590 (E_RNA) where: Base-Base interactions energy: -268.889 where: short stacking energy: -119.041 Base-Backbone interact. energy: 0.847 local terms energy: -127.692788 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 13.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -392.561809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.561809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.097323 (E_RNA) where: Base-Base interactions energy: -267.992 where: short stacking energy: -118.441 Base-Backbone interact. energy: -0.749 local terms energy: -137.356317 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 13.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -425.935695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.935695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.108050 (E_RNA) where: Base-Base interactions energy: -293.217 where: short stacking energy: -126.042 Base-Backbone interact. energy: -1.332 local terms energy: -141.558618 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -429.996832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.996832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.751417 (E_RNA) where: Base-Base interactions energy: -299.550 where: short stacking energy: -127.899 Base-Backbone interact. energy: -0.089 local terms energy: -138.518020 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -374.275960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.275960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.744005 (E_RNA) where: Base-Base interactions energy: -260.345 where: short stacking energy: -107.835 Base-Backbone interact. energy: 1.632 local terms energy: -125.030540 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 9.468 (S_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: 16 Temperature: 1.200000 Total energy: -398.650298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.650298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.524156 (E_RNA) where: Base-Base interactions energy: -275.491 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.608 local terms energy: -133.425605 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 10.874 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -331.894998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.894998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.709366 (E_RNA) where: Base-Base interactions energy: -231.283 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.307 local terms energy: -110.119555 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -276.966405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.966405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.744021 (E_RNA) where: Base-Base interactions energy: -187.870 where: short stacking energy: -107.297 Base-Backbone interact. energy: -1.336 local terms energy: -102.537976 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 14.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -291.142661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.142661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.166600 (E_RNA) where: Base-Base interactions energy: -202.540 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.286 local terms energy: -105.340356 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 17.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -435.298236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.298236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.270980 (E_RNA) where: Base-Base interactions energy: -299.793 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.206 local terms energy: -146.271477 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 10.973 (S_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: 17 Temperature: 0.950000 Total energy: -400.446690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.446690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.297549 (E_RNA) where: Base-Base interactions energy: -279.505 where: short stacking energy: -115.326 Base-Backbone interact. energy: 2.536 local terms energy: -135.328320 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 11.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -399.562185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.562185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.602788 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.620 local terms energy: -144.123783 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 8.041 (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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -420.197766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.197766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.971268 (E_RNA) where: Base-Base interactions energy: -292.639 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.328 local terms energy: -136.004293 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 8.774 (S_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: -435.457614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.457614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.119514 (E_RNA) where: Base-Base interactions energy: -309.179 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.153 local terms energy: -134.787858 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -396.672723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.672723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.620052 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.824 local terms energy: -146.502170 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 11.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -363.907507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.907507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.539254 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -110.266 Base-Backbone interact. energy: -1.429 local terms energy: -134.243310 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -365.654838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575508 (E_RNA) where: Base-Base interactions energy: -256.374 where: short stacking energy: -115.109 Base-Backbone interact. energy: 4.195 local terms energy: -124.397148 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -330.902341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.902341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.562080 (E_RNA) where: Base-Base interactions energy: -226.000 where: short stacking energy: -93.124 Base-Backbone interact. energy: -0.184 local terms energy: -119.378398 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -351.539230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.539230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.057422 (E_RNA) where: Base-Base interactions energy: -240.134 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.013 local terms energy: -121.910814 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -433.546201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.546201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.890798 (E_RNA) where: Base-Base interactions energy: -301.984 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.396 local terms energy: -137.728548 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -401.408734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.408734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.411750 (E_RNA) where: Base-Base interactions energy: -282.970 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.369 local terms energy: -125.071937 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -445.110485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.110485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.245742 (E_RNA) where: Base-Base interactions energy: -302.146 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.109 local terms energy: -149.991462 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 7.135 (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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -379.348809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.348809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.656143 (E_RNA) where: Base-Base interactions energy: -268.443 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.224 local terms energy: -127.083166 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 16.307 (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: 18 Temperature: 1.100000 Total energy: -427.393075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.393075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.719132 (E_RNA) where: Base-Base interactions energy: -300.435 where: short stacking energy: -131.577 Base-Backbone interact. energy: -0.007 local terms energy: -135.277119 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -430.180037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.180037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094648 (E_RNA) where: Base-Base interactions energy: -293.656 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.112 local terms energy: -145.326377 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -341.528516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.528516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.720257 (E_RNA) where: Base-Base interactions energy: -230.950 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.846 local terms energy: -120.924785 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -349.535195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.535195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.797163 (E_RNA) where: Base-Base interactions energy: -242.908 where: short stacking energy: -97.576 Base-Backbone interact. energy: -1.130 local terms energy: -113.758872 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -338.728400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.728400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.024096 (E_RNA) where: Base-Base interactions energy: -228.209 where: short stacking energy: -97.196 Base-Backbone interact. energy: -0.123 local terms energy: -121.692034 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 11.296 (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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -361.357831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.357831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.025317 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -105.676 Base-Backbone interact. energy: -2.383 local terms energy: -119.042252 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 12.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -439.366971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.039929 (E_RNA) where: Base-Base interactions energy: -301.452 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.899 local terms energy: -145.689686 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -448.802795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.802795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.784714 (E_RNA) where: Base-Base interactions energy: -306.180 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.154 local terms energy: -148.450541 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 5.982 (S_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: 19 Temperature: 1.000000 Total energy: -392.125051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.125051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.591173 (E_RNA) where: Base-Base interactions energy: -265.548 where: short stacking energy: -117.056 Base-Backbone interact. energy: -0.396 local terms energy: -136.646953 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 10.466 (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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -438.981232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.981232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.871639 (E_RNA) where: Base-Base interactions energy: -302.387 where: short stacking energy: -119.837 Base-Backbone interact. energy: 0.680 local terms energy: -142.164724 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -384.715461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.715461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.304692 (E_RNA) where: Base-Base interactions energy: -255.966 where: short stacking energy: -113.157 Base-Backbone interact. energy: 1.446 local terms energy: -142.222683 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -423.784813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.784813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.302413 (E_RNA) where: Base-Base interactions energy: -288.008 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.120 local terms energy: -142.174709 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -366.250192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.250192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.152282 (E_RNA) where: Base-Base interactions energy: -250.295 where: short stacking energy: -102.000 Base-Backbone interact. energy: 0.387 local terms energy: -124.244094 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -345.260588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.260588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.678768 (E_RNA) where: Base-Base interactions energy: -229.113 where: short stacking energy: -106.319 Base-Backbone interact. energy: 1.535 local terms energy: -132.100569 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 14.418 (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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -308.660504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.692105 (E_RNA) where: Base-Base interactions energy: -201.144 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.175 local terms energy: -127.372884 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 20.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -323.341882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.341882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.439381 (E_RNA) where: Base-Base interactions energy: -228.076 where: short stacking energy: -103.329 Base-Backbone interact. energy: 1.147 local terms energy: -107.509665 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -468.732897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.732897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.359767 (E_RNA) where: Base-Base interactions energy: -317.775 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.129 local terms energy: -156.455231 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 5.627 (S_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: 20 Temperature: 0.950000 Total energy: -423.023202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.023202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.135685 (E_RNA) where: Base-Base interactions energy: -289.214 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.682 local terms energy: -140.574926 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -465.142218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.142218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.161548 (E_RNA) where: Base-Base interactions energy: -323.433 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.001 local terms energy: -147.727843 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -374.021514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.021514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.105292 (E_RNA) where: Base-Base interactions energy: -262.954 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.729 local terms energy: -120.422390 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -434.297267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.297267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.249865 (E_RNA) where: Base-Base interactions energy: -310.177 where: short stacking energy: -125.900 Base-Backbone interact. energy: -1.790 local terms energy: -133.282692 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -368.446038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.446038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.906596 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -102.827 Base-Backbone interact. energy: 0.528 local terms energy: -126.417320 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 12.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -387.860082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.860082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.070145 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.284 local terms energy: -135.054836 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -353.490050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.490050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.141198 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.057 local terms energy: -108.880815 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 8.651 (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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -295.026806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.026806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.531570 (E_RNA) where: Base-Base interactions energy: -201.328 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.002 local terms energy: -111.201052 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 17.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -281.827743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.827743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.618811 (E_RNA) where: Base-Base interactions energy: -193.994 where: short stacking energy: -87.397 Base-Backbone interact. energy: -1.924 local terms energy: -100.700872 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 14.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -466.698050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.698050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.930752 (E_RNA) where: Base-Base interactions energy: -322.286 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.163 local terms energy: -150.481184 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -480.458512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.458512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.802459 (E_RNA) where: Base-Base interactions energy: -336.554 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.161 local terms energy: -150.087753 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 6.344 (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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -410.992417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.992417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.831378 (E_RNA) where: Base-Base interactions energy: -286.100 where: short stacking energy: -127.316 Base-Backbone interact. energy: -1.182 local terms energy: -132.976373 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -441.181362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.181362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653781 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -128.629 Base-Backbone interact. energy: -0.282 local terms energy: -143.672094 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -367.536105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.536105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.435679 (E_RNA) where: Base-Base interactions energy: -264.760 where: short stacking energy: -119.987 Base-Backbone interact. energy: -0.006 local terms energy: -111.669711 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 8.900 (S_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: 21 Temperature: 1.150000 Total energy: -399.565625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.565625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.509591 (E_RNA) where: Base-Base interactions energy: -274.472 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.119 local terms energy: -134.918484 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -331.973537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.973537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.912737 (E_RNA) where: Base-Base interactions energy: -230.180 where: short stacking energy: -106.624 Base-Backbone interact. energy: -0.680 local terms energy: -116.053037 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 14.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -358.985697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.985697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.985953 (E_RNA) where: Base-Base interactions energy: -252.548 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.219 local terms energy: -121.218869 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -332.826469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.826469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873692 (E_RNA) where: Base-Base interactions energy: -226.830 where: short stacking energy: -104.301 Base-Backbone interact. energy: 0.490 local terms energy: -117.533949 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 11.047 (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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -335.224374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.224374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.417115 (E_RNA) where: Base-Base interactions energy: -238.367 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.180 local terms energy: -108.329832 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 11.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -496.526337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.526337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909493 (E_RNA) where: Base-Base interactions energy: -341.990 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.049 local terms energy: -160.870228 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.883 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -462.525423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.525423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.242290 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -125.070 Base-Backbone interact. energy: -0.245 local terms energy: -150.113184 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -456.144304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.144304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.980413 (E_RNA) where: Base-Base interactions energy: -311.832 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.384 local terms energy: -150.764227 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -407.441534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.441534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.525800 (E_RNA) where: Base-Base interactions energy: -272.359 where: short stacking energy: -127.060 Base-Backbone interact. energy: -0.225 local terms energy: -141.941345 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 7.084 (S_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: 22 Temperature: 1.100000 Total energy: -415.683095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.683095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.205919 (E_RNA) where: Base-Base interactions energy: -285.288 where: short stacking energy: -124.592 Base-Backbone interact. energy: -0.634 local terms energy: -138.283924 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -341.551734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.551734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170601 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -102.808 Base-Backbone interact. energy: 2.096 local terms energy: -126.555902 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 12.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -345.977869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.977869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.213058 (E_RNA) where: Base-Base interactions energy: -267.795 where: short stacking energy: -120.867 Base-Backbone interact. energy: 0.568 local terms energy: -94.985488 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 16.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -361.089708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.089708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.550357 (E_RNA) where: Base-Base interactions energy: -251.027 where: short stacking energy: -101.532 Base-Backbone interact. energy: -0.486 local terms energy: -122.037305 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 12.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -346.059210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.059210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.542871 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -108.519 Base-Backbone interact. energy: -1.525 local terms energy: -113.750069 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 12.484 (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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -309.968219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.968219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.844409 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -94.766 Base-Backbone interact. energy: 0.430 local terms energy: -98.263098 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 15.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -491.271178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.271178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.944305 (E_RNA) where: Base-Base interactions energy: -344.083 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.000 local terms energy: -153.860725 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 6.673 (S_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: 23 Temperature: 0.950000 Total energy: -468.091686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.091686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.537316 (E_RNA) where: Base-Base interactions energy: -322.883 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.621 local terms energy: -151.032627 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 6.446 (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: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -456.941823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.941823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.342693 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.278 local terms energy: -147.363979 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 6.401 (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: 23 Temperature: 1.050000 Total energy: -413.348263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.348263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.983054 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.509 local terms energy: -129.474225 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 7.635 (S_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: 23 Temperature: 1.100000 Total energy: -406.651584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.651584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.944826 (E_RNA) where: Base-Base interactions energy: -287.383 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.134 local terms energy: -126.427966 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 7.293 (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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -368.341761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.341761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.162072 (E_RNA) where: Base-Base interactions energy: -263.562 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.348 local terms energy: -114.252355 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 9.820 (S_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: 23 Temperature: 1.200000 Total energy: -379.379830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.379830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.564829 (E_RNA) where: Base-Base interactions energy: -251.859 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.001 local terms energy: -136.705051 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -359.703600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.703600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.093547 (E_RNA) where: Base-Base interactions energy: -240.520 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.145 local terms energy: -133.428594 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 14.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -372.159962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.534163 (E_RNA) where: Base-Base interactions energy: -270.874 where: short stacking energy: -115.685 Base-Backbone interact. energy: 0.572 local terms energy: -112.231295 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 10.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -306.912146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.912146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.818426 (E_RNA) where: Base-Base interactions energy: -212.355 where: short stacking energy: -85.002 Base-Backbone interact. energy: -1.348 local terms energy: -115.115463 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 21.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -492.697554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.697554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.045314 (E_RNA) where: Base-Base interactions energy: -333.453 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.497 local terms energy: -165.094842 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -463.546189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.546189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.016473 (E_RNA) where: Base-Base interactions energy: -322.357 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.589 local terms energy: -146.070206 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 5.470 (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: 24 Temperature: 1.000000 Total energy: -452.792145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.792145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.807022 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -130.434 Base-Backbone interact. energy: -0.817 local terms energy: -148.906244 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -398.929691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.929691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.598153 (E_RNA) where: Base-Base interactions energy: -280.035 where: short stacking energy: -108.562 Base-Backbone interact. energy: -1.107 local terms energy: -123.456877 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -418.836597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.836597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.195091 (E_RNA) where: Base-Base interactions energy: -294.885 where: short stacking energy: -131.633 Base-Backbone interact. energy: -0.877 local terms energy: -131.432838 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -369.262669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.262669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.413650 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -113.958 Base-Backbone interact. energy: 2.947 local terms energy: -122.647609 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 13.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -381.152004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.152004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910536 (E_RNA) where: Base-Base interactions energy: -261.732 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.317 local terms energy: -127.861545 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 8.759 (S_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: 24 Temperature: 1.250000 Total energy: -384.989536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.989536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.528275 (E_RNA) where: Base-Base interactions energy: -266.242 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.004 local terms energy: -127.282871 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -337.080855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.080855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.762303 (E_RNA) where: Base-Base interactions energy: -238.213 where: short stacking energy: -105.531 Base-Backbone interact. energy: -1.025 local terms energy: -105.524377 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -384.928281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.928281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250402 (E_RNA) where: Base-Base interactions energy: -268.860 where: short stacking energy: -112.620 Base-Backbone interact. energy: -1.926 local terms energy: -123.464919 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -489.073046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.073046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.013353 (E_RNA) where: Base-Base interactions energy: -336.621 where: short stacking energy: -147.929 Base-Backbone interact. energy: -1.222 local terms energy: -156.170183 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -469.616713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.616713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.486920 (E_RNA) where: Base-Base interactions energy: -328.296 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.253 local terms energy: -145.937412 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -459.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.466674 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.790 local terms energy: -151.492936 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -421.486120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.486120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.943241 (E_RNA) where: Base-Base interactions energy: -303.067 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.491 local terms energy: -127.384971 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 9.457 (S_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: 25 Temperature: 1.100000 Total energy: -411.848967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.848967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.816174 (E_RNA) where: Base-Base interactions energy: -282.426 where: short stacking energy: -128.289 Base-Backbone interact. energy: 0.082 local terms energy: -140.472431 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 10.967 (S_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: 25 Temperature: 1.150000 Total energy: -360.749132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.749132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.142215 (E_RNA) where: Base-Base interactions energy: -248.664 where: short stacking energy: -107.489 Base-Backbone interact. energy: -1.086 local terms energy: -128.391989 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 17.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -333.886992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.055468 (E_RNA) where: Base-Base interactions energy: -240.248 where: short stacking energy: -100.387 Base-Backbone interact. energy: -1.583 local terms energy: -113.224195 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 21.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -376.685464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.685464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.908160 (E_RNA) where: Base-Base interactions energy: -262.637 where: short stacking energy: -106.553 Base-Backbone interact. energy: -0.633 local terms energy: -124.637478 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -35.262 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -327.164828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.164828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934191 (E_RNA) where: Base-Base interactions energy: -225.129 where: short stacking energy: -105.260 Base-Backbone interact. energy: -0.188 local terms energy: -117.617697 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 15.769 (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: 25 Temperature: 1.350000 Total energy: -345.548864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.548864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.524182 (E_RNA) where: Base-Base interactions energy: -237.843 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.162 local terms energy: -113.518507 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -470.447189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.447189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.829183 (E_RNA) where: Base-Base interactions energy: -334.067 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.214 local terms energy: -142.548131 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -486.526519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.526519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862133 (E_RNA) where: Base-Base interactions energy: -335.361 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.000 local terms energy: -156.500394 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -460.895670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.895670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.532411 (E_RNA) where: Base-Base interactions energy: -308.924 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.002 local terms energy: -156.606652 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -42.346 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -411.822632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.822632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.620580 (E_RNA) where: Base-Base interactions energy: -290.056 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.631 local terms energy: -129.933602 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -412.505864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.505864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.902061 (E_RNA) where: Base-Base interactions energy: -289.439 where: short stacking energy: -124.146 Base-Backbone interact. energy: 1.758 local terms energy: -133.221276 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -347.364464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.364464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.336607 (E_RNA) where: Base-Base interactions energy: -234.306 where: short stacking energy: -107.392 Base-Backbone interact. energy: -1.455 local terms energy: -130.575929 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 18.972 (S_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: 26 Temperature: 1.200000 Total energy: -355.416957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.416957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.574179 (E_RNA) where: Base-Base interactions energy: -253.966 where: short stacking energy: -104.186 Base-Backbone interact. energy: -0.550 local terms energy: -112.058566 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 11.157 (S_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: 26 Temperature: 1.250000 Total energy: -382.825312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.825312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.741725 (E_RNA) where: Base-Base interactions energy: -261.823 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.904 local terms energy: -131.014039 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -342.549006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.549006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.925942 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -105.270 Base-Backbone interact. energy: -0.308 local terms energy: -115.911985 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -310.861537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.861537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.771224 (E_RNA) where: Base-Base interactions energy: -204.509 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.033 local terms energy: -118.228793 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 11.910 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -464.209458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.209458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.841312 (E_RNA) where: Base-Base interactions energy: -327.187 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.212 local terms energy: -143.442365 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -484.779382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.779382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.012880 (E_RNA) where: Base-Base interactions energy: -331.800 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.000 local terms energy: -159.212822 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -467.845572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.845572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.682946 (E_RNA) where: Base-Base interactions energy: -315.494 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.004 local terms energy: -157.185505 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -419.430116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.430116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387148 (E_RNA) where: Base-Base interactions energy: -294.643 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.371 local terms energy: -135.373038 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -411.936295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.936295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.362894 (E_RNA) where: Base-Base interactions energy: -295.335 where: short stacking energy: -128.209 Base-Backbone interact. energy: -0.069 local terms energy: -132.019624 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -347.550306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.550306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.939380 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.276 local terms energy: -128.382909 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 20.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -360.297788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.297788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.447887 (E_RNA) where: Base-Base interactions energy: -250.043 where: short stacking energy: -94.344 Base-Backbone interact. energy: -0.124 local terms energy: -122.280973 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 12.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -368.110179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.865717 (E_RNA) where: Base-Base interactions energy: -253.181 where: short stacking energy: -117.338 Base-Backbone interact. energy: 0.661 local terms energy: -124.929429 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -359.203110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.203110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.765858 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.071 local terms energy: -120.661185 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 13.563 (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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -336.666255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.998481 (E_RNA) where: Base-Base interactions energy: -231.474 where: short stacking energy: -95.940 Base-Backbone interact. energy: -0.449 local terms energy: -117.075410 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -498.199021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.199021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.920079 (E_RNA) where: Base-Base interactions energy: -334.572 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.014 local terms energy: -169.333668 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 5.721 (S_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: 28 Temperature: 0.950000 Total energy: -453.782887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.782887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.043125 (E_RNA) where: Base-Base interactions energy: -323.265 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.029 local terms energy: -135.749275 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -467.290317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.290317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.576866 (E_RNA) where: Base-Base interactions energy: -317.423 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.860 local terms energy: -152.339315 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -411.262900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.262900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.535957 (E_RNA) where: Base-Base interactions energy: -293.678 where: short stacking energy: -132.136 Base-Backbone interact. energy: -1.361 local terms energy: -124.497728 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -422.008660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.008660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.918113 (E_RNA) where: Base-Base interactions energy: -294.457 where: short stacking energy: -118.897 Base-Backbone interact. energy: -0.232 local terms energy: -137.638002 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -345.910580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.910580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.129103 (E_RNA) where: Base-Base interactions energy: -246.559 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.570 local terms energy: -112.999659 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 14.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -399.861250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.861250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.292779 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -108.631 Base-Backbone interact. energy: -1.924 local terms energy: -141.396158 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -351.627953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.627953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.350177 (E_RNA) where: Base-Base interactions energy: -246.076 where: short stacking energy: -103.958 Base-Backbone interact. energy: -0.176 local terms energy: -121.098019 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 15.722 (S_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: 28 Temperature: 1.300000 Total energy: -347.560048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.560048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.186435 (E_RNA) where: Base-Base interactions energy: -250.154 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.574 local terms energy: -111.458571 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 14.626 (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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -317.520168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.520168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.930026 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -102.573 Base-Backbone interact. energy: -0.961 local terms energy: -101.154302 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 16.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -495.053352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.399942 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.193 local terms energy: -154.441476 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -471.213490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.213490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.826399 (E_RNA) where: Base-Base interactions energy: -322.889 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.621 local terms energy: -152.316284 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 4.613 (S_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: 29 Temperature: 1.000000 Total energy: -436.392788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.392788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.532864 (E_RNA) where: Base-Base interactions energy: -318.900 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.048 local terms energy: -122.585313 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 5.140 (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: 29 Temperature: 1.050000 Total energy: -432.674611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.674611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.501316 (E_RNA) where: Base-Base interactions energy: -299.560 where: short stacking energy: -132.126 Base-Backbone interact. energy: -1.780 local terms energy: -140.428878 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -400.213025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.213025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.932291 (E_RNA) where: Base-Base interactions energy: -276.522 where: short stacking energy: -106.265 Base-Backbone interact. energy: -2.273 local terms energy: -129.136456 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -408.175350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.175350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.857513 (E_RNA) where: Base-Base interactions energy: -276.149 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.213 local terms energy: -143.494808 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -378.241685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.241685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.780274 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -111.725 Base-Backbone interact. energy: 0.165 local terms energy: -126.889185 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 13.539 (S_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: 29 Temperature: 1.250000 Total energy: -353.085869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.085869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.743093 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.955 local terms energy: -131.343320 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 12.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -336.220610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.220610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.361772 (E_RNA) where: Base-Base interactions energy: -229.458 where: short stacking energy: -103.300 Base-Backbone interact. energy: -1.013 local terms energy: -118.890856 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 13.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -336.011842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.011842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.523832 (E_RNA) where: Base-Base interactions energy: -234.606 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.163 local terms energy: -112.754980 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 11.512 (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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -484.728742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.728742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.074848 (E_RNA) where: Base-Base interactions energy: -326.951 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.296 local terms energy: -162.937387 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -489.939449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.939449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118131 (E_RNA) where: Base-Base interactions energy: -346.896 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.002 local terms energy: -148.220340 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 5.179 (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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -445.313289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.313289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.493743 (E_RNA) where: Base-Base interactions energy: -301.042 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.663 local terms energy: -151.788821 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 8.180 (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: 30 Temperature: 1.050000 Total energy: -433.783502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.783502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.137706 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.057 local terms energy: -129.329298 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -41.050 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -415.489713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.489713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.057197 (E_RNA) where: Base-Base interactions energy: -278.780 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.947 local terms energy: -143.330212 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -450.113578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.113578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.926413 (E_RNA) where: Base-Base interactions energy: -321.608 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.282 local terms energy: -138.036164 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -356.402158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.081272 (E_RNA) where: Base-Base interactions energy: -254.254 where: short stacking energy: -110.420 Base-Backbone interact. energy: 0.148 local terms energy: -111.974938 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -343.918873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.918873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.736942 (E_RNA) where: Base-Base interactions energy: -234.517 where: short stacking energy: -102.277 Base-Backbone interact. energy: 1.013 local terms energy: -126.233022 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 15.818 (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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -358.514527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.514527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.083005 (E_RNA) where: Base-Base interactions energy: -248.077 where: short stacking energy: -105.143 Base-Backbone interact. energy: -0.536 local terms energy: -117.469838 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -303.770767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.770767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.469643 (E_RNA) where: Base-Base interactions energy: -234.860 where: short stacking energy: -100.131 Base-Backbone interact. energy: 2.048 local terms energy: -88.657664 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 17.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -491.110884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.110884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.743384 (E_RNA) where: Base-Base interactions energy: -342.298 where: short stacking energy: -148.765 Base-Backbone interact. energy: 0.244 local terms energy: -155.689313 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -476.902837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.725580 (E_RNA) where: Base-Base interactions energy: -325.886 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.028 local terms energy: -155.810691 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -446.509301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.509301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897037 (E_RNA) where: Base-Base interactions energy: -308.756 where: short stacking energy: -124.062 Base-Backbone interact. energy: -0.031 local terms energy: -144.110214 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -436.946272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.946272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.652974 (E_RNA) where: Base-Base interactions energy: -297.182 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.092 local terms energy: -146.378503 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 6.707 (S_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: 31 Temperature: 1.100000 Total energy: -406.751607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.751607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.792300 (E_RNA) where: Base-Base interactions energy: -285.387 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.690 local terms energy: -129.715755 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -425.297518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.297518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.905197 (E_RNA) where: Base-Base interactions energy: -289.794 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.128 local terms energy: -145.984050 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -353.954213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.954213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.024856 (E_RNA) where: Base-Base interactions energy: -247.431 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.525 local terms energy: -121.069049 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 15.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -358.537743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.537743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.015680 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.823 local terms energy: -126.502264 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 17.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -355.736678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.736678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.385968 (E_RNA) where: Base-Base interactions energy: -255.748 where: short stacking energy: -110.040 Base-Backbone interact. energy: 2.091 local terms energy: -111.728380 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -371.174072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.174072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294203 (E_RNA) where: Base-Base interactions energy: -251.828 where: short stacking energy: -107.660 Base-Backbone interact. energy: -1.242 local terms energy: -123.224213 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -496.713813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.713813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.978036 (E_RNA) where: Base-Base interactions energy: -347.048 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.001 local terms energy: -154.929687 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -483.658209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.658209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.416183 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.000 local terms energy: -151.209171 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -455.819196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.819196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.479744 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.841 local terms energy: -150.720594 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 6.661 (S_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: 32 Temperature: 1.050000 Total energy: -438.809741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.809741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.004833 (E_RNA) where: Base-Base interactions energy: -301.964 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.049 local terms energy: -142.991667 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -428.154444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.154444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.849608 (E_RNA) where: Base-Base interactions energy: -298.273 where: short stacking energy: -141.435 Base-Backbone interact. energy: 0.114 local terms energy: -142.691348 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 12.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -396.959663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.959663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.269708 (E_RNA) where: Base-Base interactions energy: -277.302 where: short stacking energy: -115.749 Base-Backbone interact. energy: -1.729 local terms energy: -127.238555 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -352.581623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.581623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.387007 (E_RNA) where: Base-Base interactions energy: -242.688 where: short stacking energy: -103.203 Base-Backbone interact. energy: -0.597 local terms energy: -125.101976 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 15.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -308.760155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.760155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.586028 (E_RNA) where: Base-Base interactions energy: -219.076 where: short stacking energy: -98.849 Base-Backbone interact. energy: -1.511 local terms energy: -105.999086 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 17.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -394.666212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.666212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.623323 (E_RNA) where: Base-Base interactions energy: -277.169 where: short stacking energy: -106.619 Base-Backbone interact. energy: 2.500 local terms energy: -127.954508 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -320.992218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.719522 (E_RNA) where: Base-Base interactions energy: -224.710 where: short stacking energy: -93.853 Base-Backbone interact. energy: -2.164 local terms energy: -106.846141 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 12.727 (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: 33 Temperature: 0.900000 Total energy: -484.732954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.732954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.745103 (E_RNA) where: Base-Base interactions energy: -334.586 where: short stacking energy: -140.878 Base-Backbone interact. energy: -0.001 local terms energy: -156.157963 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -480.016828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.016828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.651680 (E_RNA) where: Base-Base interactions energy: -330.874 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.020 local terms energy: -153.757370 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -451.194526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.194526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.495924 (E_RNA) where: Base-Base interactions energy: -315.028 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.294 local terms energy: -143.174064 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -452.194475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.194475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.238410 (E_RNA) where: Base-Base interactions energy: -321.222 where: short stacking energy: -137.920 Base-Backbone interact. energy: -0.242 local terms energy: -145.773968 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 15.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -422.195559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.195559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.665585 (E_RNA) where: Base-Base interactions energy: -296.364 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.185 local terms energy: -134.116526 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 8.470 (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: 33 Temperature: 1.150000 Total energy: -391.028008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.028008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.969523 (E_RNA) where: Base-Base interactions energy: -278.006 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.513 local terms energy: -121.450945 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 8.942 (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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -333.668652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.668652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.718715 (E_RNA) where: Base-Base interactions energy: -232.719 where: short stacking energy: -87.913 Base-Backbone interact. energy: 0.434 local terms energy: -114.434057 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 13.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -385.476009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.476009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.027349 (E_RNA) where: Base-Base interactions energy: -255.724 where: short stacking energy: -106.377 Base-Backbone interact. energy: -1.109 local terms energy: -140.194042 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -302.802729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.802729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.095882 (E_RNA) where: Base-Base interactions energy: -212.221 where: short stacking energy: -92.323 Base-Backbone interact. energy: -1.137 local terms energy: -108.737439 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 19.293 (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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -314.601986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.601986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.861380 (E_RNA) where: Base-Base interactions energy: -210.910 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.613 local terms energy: -125.337741 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 22.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -495.991392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.991392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190206 (E_RNA) where: Base-Base interactions energy: -335.551 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.502 local terms energy: -165.136559 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -479.226032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.226032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.229914 (E_RNA) where: Base-Base interactions energy: -323.749 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.190 local terms energy: -159.290782 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -443.766793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.766793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.116890 (E_RNA) where: Base-Base interactions energy: -308.200 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.686 local terms energy: -148.231481 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 13.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -448.440489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.323885 (E_RNA) where: Base-Base interactions energy: -312.449 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.322 local terms energy: -141.552943 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -408.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.487276 (E_RNA) where: Base-Base interactions energy: -285.856 where: short stacking energy: -126.156 Base-Backbone interact. energy: -0.412 local terms energy: -131.219355 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 8.912 (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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -413.814146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.814146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.290378 (E_RNA) where: Base-Base interactions energy: -284.562 where: short stacking energy: -127.724 Base-Backbone interact. energy: 2.042 local terms energy: -142.045762 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -409.532654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.532654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.504184 (E_RNA) where: Base-Base interactions energy: -292.062 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.322 local terms energy: -127.119770 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -314.591424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.591424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.393266 (E_RNA) where: Base-Base interactions energy: -231.315 where: short stacking energy: -98.366 Base-Backbone interact. energy: 1.567 local terms energy: -100.644939 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -322.989187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.989187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.243222 (E_RNA) where: Base-Base interactions energy: -224.880 where: short stacking energy: -94.120 Base-Backbone interact. energy: -0.443 local terms energy: -111.919744 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 14.254 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -266.416432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.416432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.773004 (E_RNA) where: Base-Base interactions energy: -175.227 where: short stacking energy: -86.998 Base-Backbone interact. energy: 2.060 local terms energy: -110.606063 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 17.357 (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: 35 Temperature: 0.900000 Total energy: -500.300923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.300923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544593 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.239 local terms energy: -159.604161 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -483.199731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.199731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.417088 (E_RNA) where: Base-Base interactions energy: -330.709 where: short stacking energy: -138.176 Base-Backbone interact. energy: -0.003 local terms energy: -156.704734 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -434.518378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.518378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.105349 (E_RNA) where: Base-Base interactions energy: -292.138 where: short stacking energy: -137.424 Base-Backbone interact. energy: -0.565 local terms energy: -155.401832 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 13.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -447.728620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.728620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.439291 (E_RNA) where: Base-Base interactions energy: -310.802 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.004 local terms energy: -142.633691 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 5.711 (S_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: 35 Temperature: 1.100000 Total energy: -410.692494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.692494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.947986 (E_RNA) where: Base-Base interactions energy: -283.618 where: short stacking energy: -122.039 Base-Backbone interact. energy: -1.162 local terms energy: -135.168066 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -403.444982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.444982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.867024 (E_RNA) where: Base-Base interactions energy: -271.684 where: short stacking energy: -114.322 Base-Backbone interact. energy: -0.125 local terms energy: -139.057239 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -387.286042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.286042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.823590 (E_RNA) where: Base-Base interactions energy: -267.168 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.357 local terms energy: -126.298605 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -345.798008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.798008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.869703 (E_RNA) where: Base-Base interactions energy: -251.867 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.189 local terms energy: -113.813672 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 20.072 (S_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: 35 Temperature: 1.300000 Total energy: -306.436594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.436594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.812656 (E_RNA) where: Base-Base interactions energy: -213.976 where: short stacking energy: -92.554 Base-Backbone interact. energy: -1.663 local terms energy: -105.172847 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 14.376 (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: 35 Temperature: 1.350000 Total energy: -287.687332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.687332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.075027 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -79.674 Base-Backbone interact. energy: -1.457 local terms energy: -105.333228 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 16.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -495.513521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.513521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.377171 (E_RNA) where: Base-Base interactions energy: -340.845 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.291 local terms energy: -160.241448 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 5.864 (S_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: 36 Temperature: 0.950000 Total energy: -491.123405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144517 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.001 local terms energy: -158.940762 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -467.952626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.402874 (E_RNA) where: Base-Base interactions energy: -322.337 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.215 local terms energy: -155.722418 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -447.248096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.248096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.038830 (E_RNA) where: Base-Base interactions energy: -314.733 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.326 local terms energy: -137.980154 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -407.064351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.064351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.620560 (E_RNA) where: Base-Base interactions energy: -295.557 where: short stacking energy: -124.962 Base-Backbone interact. energy: -1.075 local terms energy: -121.988729 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -393.519482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.519482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.414127 (E_RNA) where: Base-Base interactions energy: -278.991 where: short stacking energy: -118.742 Base-Backbone interact. energy: -1.778 local terms energy: -121.644730 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -348.578293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.172869 (E_RNA) where: Base-Base interactions energy: -248.624 where: short stacking energy: -114.192 Base-Backbone interact. energy: -1.048 local terms energy: -106.500769 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -349.540955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.540955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.652173 (E_RNA) where: Base-Base interactions energy: -248.682 where: short stacking energy: -109.802 Base-Backbone interact. energy: -0.529 local terms energy: -123.441400 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 23.111 (S_DIST_RNA) chem. 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: -299.101999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.101999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.935391 (E_RNA) where: Base-Base interactions energy: -217.441 where: short stacking energy: -92.974 Base-Backbone interact. energy: 0.232 local terms energy: -103.725452 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 21.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -300.808911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.808911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.892423 (E_RNA) where: Base-Base interactions energy: -200.027 where: short stacking energy: -95.160 Base-Backbone interact. energy: -1.542 local terms energy: -114.322605 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -492.121494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.121494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.971724 (E_RNA) where: Base-Base interactions energy: -339.856 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.030 local terms energy: -157.085560 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -492.286700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.286700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.707568 (E_RNA) where: Base-Base interactions energy: -348.113 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.062 local terms energy: -151.532706 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -482.658449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.658449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.102090 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.002 local terms energy: -157.420623 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -447.560204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.560204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.035836 (E_RNA) where: Base-Base interactions energy: -302.508 where: short stacking energy: -122.912 Base-Backbone interact. energy: -0.005 local terms energy: -150.523167 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -43.846 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -397.793442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.793442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.010998 (E_RNA) where: Base-Base interactions energy: -285.442 where: short stacking energy: -115.358 Base-Backbone interact. energy: 1.655 local terms energy: -123.223705 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 9.218 (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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -377.939558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.939558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.650353 (E_RNA) where: Base-Base interactions energy: -258.687 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.151 local terms energy: -125.811580 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 6.711 (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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -395.863936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.863936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.613447 (E_RNA) where: Base-Base interactions energy: -268.653 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.103 local terms energy: -137.857165 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -308.961615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.961615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.666859 (E_RNA) where: Base-Base interactions energy: -214.940 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.667 local terms energy: -110.059818 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 16.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -304.124664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.124664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.346765 (E_RNA) where: Base-Base interactions energy: -211.479 where: short stacking energy: -96.019 Base-Backbone interact. energy: 0.934 local terms energy: -115.802319 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 22.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -288.068016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.068016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.122174 (E_RNA) where: Base-Base interactions energy: -197.057 where: short stacking energy: -84.900 Base-Backbone interact. energy: -1.053 local terms energy: -105.011874 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 15.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -497.148334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411633 (E_RNA) where: Base-Base interactions energy: -341.769 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.046 local terms energy: -161.597455 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 6.263 (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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -489.464290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.464290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.534094 (E_RNA) where: Base-Base interactions energy: -335.440 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.001 local terms energy: -160.093098 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 6.070 (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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -470.417599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.417599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.465551 (E_RNA) where: Base-Base interactions energy: -329.545 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.175 local terms energy: -146.745854 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -441.138231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.138231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.590322 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.935 local terms energy: -147.675276 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -404.951882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.951882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.010212 (E_RNA) where: Base-Base interactions energy: -286.345 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.294 local terms energy: -126.371533 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -396.634062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.634062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.360581 (E_RNA) where: Base-Base interactions energy: -288.179 where: short stacking energy: -123.118 Base-Backbone interact. energy: 0.809 local terms energy: -113.991143 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -386.325097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.325097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.304243 (E_RNA) where: Base-Base interactions energy: -276.091 where: short stacking energy: -108.157 Base-Backbone interact. energy: 0.398 local terms energy: -118.369618 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -320.978959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.978959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.109070 (E_RNA) where: Base-Base interactions energy: -230.773 where: short stacking energy: -99.578 Base-Backbone interact. energy: 1.014 local terms energy: -103.349489 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 12.130 (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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -316.772079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.772079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.549467 (E_RNA) where: Base-Base interactions energy: -207.999 where: short stacking energy: -98.649 Base-Backbone interact. energy: -1.149 local terms energy: -127.401974 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 19.777 (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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -304.246332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.246332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.674110 (E_RNA) where: Base-Base interactions energy: -204.878 where: short stacking energy: -84.494 Base-Backbone interact. energy: -1.609 local terms energy: -111.187378 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -486.489897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.489897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.513042 (E_RNA) where: Base-Base interactions energy: -333.637 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.000 local terms energy: -158.875307 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -489.005538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.005538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.479499 (E_RNA) where: Base-Base interactions energy: -347.603 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.020 local terms energy: -146.856770 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -467.488348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.488348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.069828 (E_RNA) where: Base-Base interactions energy: -322.990 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.001 local terms energy: -150.079619 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. 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: -441.405375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.405375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.079513 (E_RNA) where: Base-Base interactions energy: -316.176 where: short stacking energy: -134.220 Base-Backbone interact. energy: -0.576 local terms energy: -130.326625 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -399.379262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.379262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.070981 (E_RNA) where: Base-Base interactions energy: -271.913 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.169 local terms energy: -136.989025 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -411.354253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.354253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.291661 (E_RNA) where: Base-Base interactions energy: -280.688 where: short stacking energy: -122.868 Base-Backbone interact. energy: -0.009 local terms energy: -141.595005 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 10.937 (S_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: 39 Temperature: 1.200000 Total energy: -373.204234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.204234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.213347 (E_RNA) where: Base-Base interactions energy: -252.029 where: short stacking energy: -107.166 Base-Backbone interact. energy: -0.125 local terms energy: -129.059224 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -323.970912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.970912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.491814 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.572 local terms energy: -121.870575 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 19.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -305.304086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.304086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785591 (E_RNA) where: Base-Base interactions energy: -205.931 where: short stacking energy: -84.457 Base-Backbone interact. energy: -1.115 local terms energy: -112.738704 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 14.482 (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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -316.547271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.547271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.819563 (E_RNA) where: Base-Base interactions energy: -208.212 where: short stacking energy: -92.695 Base-Backbone interact. energy: 2.200 local terms energy: -122.807716 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -502.356696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.032303 (E_RNA) where: Base-Base interactions energy: -343.162 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.796 local terms energy: -163.074631 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 4.676 (S_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: 40 Temperature: 0.950000 Total energy: -481.002422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.002422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.292244 (E_RNA) where: Base-Base interactions energy: -336.407 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.007 local terms energy: -152.039542 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -454.058139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.058139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.066025 (E_RNA) where: Base-Base interactions energy: -307.320 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.330 local terms energy: -153.416482 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 7.008 (S_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: 40 Temperature: 1.050000 Total energy: -461.175072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.175072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.342354 (E_RNA) where: Base-Base interactions energy: -324.269 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.017 local terms energy: -144.056717 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -395.080615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.080615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.199367 (E_RNA) where: Base-Base interactions energy: -266.412 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.592 local terms energy: -134.194689 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 6.119 (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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -426.833638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.833638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.733376 (E_RNA) where: Base-Base interactions energy: -295.962 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.150 local terms energy: -141.620894 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -366.990369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.990369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.075871 (E_RNA) where: Base-Base interactions energy: -252.079 where: short stacking energy: -102.252 Base-Backbone interact. energy: -0.496 local terms energy: -121.500983 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 7.086 (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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -329.296733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.296733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.165138 (E_RNA) where: Base-Base interactions energy: -238.161 where: short stacking energy: -102.274 Base-Backbone interact. energy: 0.005 local terms energy: -110.008790 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 18.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -320.064217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.064217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.691003 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -99.895 Base-Backbone interact. energy: -1.204 local terms energy: -95.462676 where: bonds (distance) C4'-P energy: -6.651 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -310.099504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.099504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.744413 (E_RNA) where: Base-Base interactions energy: -220.733 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.626 local terms energy: -109.392653 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -491.914160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.914160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.416361 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.169 local terms energy: -153.510094 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -484.329209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.329209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.655313 (E_RNA) where: Base-Base interactions energy: -333.826 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.193 local terms energy: -156.635841 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 6.326 (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: 41 Temperature: 1.000000 Total energy: -443.683563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.683563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.079215 (E_RNA) where: Base-Base interactions energy: -297.878 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.068 local terms energy: -150.133498 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -469.798389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.798389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.245584 (E_RNA) where: Base-Base interactions energy: -329.721 where: short stacking energy: -138.720 Base-Backbone interact. energy: 0.963 local terms energy: -147.487779 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -396.690893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.690893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.706765 (E_RNA) where: Base-Base interactions energy: -290.034 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.084 local terms energy: -113.588772 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -395.197349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.197349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.216984 (E_RNA) where: Base-Base interactions energy: -271.297 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.845 local terms energy: -138.776295 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 14.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -368.489472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.489472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754645 (E_RNA) where: Base-Base interactions energy: -263.207 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.527 local terms energy: -115.020169 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -325.641483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.641483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.667086 (E_RNA) where: Base-Base interactions energy: -208.750 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.059 local terms energy: -134.858434 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 18.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -280.602915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.602915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.577185 (E_RNA) where: Base-Base interactions energy: -211.068 where: short stacking energy: -96.165 Base-Backbone interact. energy: -0.475 local terms energy: -89.033779 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 19.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -286.595735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.595735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.806912 (E_RNA) where: Base-Base interactions energy: -192.106 where: short stacking energy: -79.354 Base-Backbone interact. energy: -1.640 local terms energy: -106.060850 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 13.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -490.279396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.279396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.193731 (E_RNA) where: Base-Base interactions energy: -335.828 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.453 local terms energy: -159.912523 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 5.914 (S_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: 42 Temperature: 0.950000 Total energy: -483.515249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057987 (E_RNA) where: Base-Base interactions energy: -336.396 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.006 local terms energy: -152.656321 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -482.567371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.567371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.508818 (E_RNA) where: Base-Base interactions energy: -330.894 where: short stacking energy: -137.087 Base-Backbone interact. energy: -0.072 local terms energy: -157.542577 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -439.933447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.933447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.702549 (E_RNA) where: Base-Base interactions energy: -306.586 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.004 local terms energy: -140.112149 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 6.769 (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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -418.826572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.826572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.869009 (E_RNA) where: Base-Base interactions energy: -275.186 where: short stacking energy: -124.188 Base-Backbone interact. energy: -1.402 local terms energy: -151.444059 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -361.682661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.682661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.101819 (E_RNA) where: Base-Base interactions energy: -251.519 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.223 local terms energy: -120.359421 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -371.651437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.651437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832187 (E_RNA) where: Base-Base interactions energy: -268.781 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.236 local terms energy: -113.815305 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 11.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -338.070928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.070928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.742093 (E_RNA) where: Base-Base interactions energy: -230.438 where: short stacking energy: -104.791 Base-Backbone interact. energy: -0.037 local terms energy: -129.267119 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 21.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -326.284903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.284903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.489133 (E_RNA) where: Base-Base interactions energy: -234.387 where: short stacking energy: -100.533 Base-Backbone interact. energy: -0.746 local terms energy: -104.356462 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 13.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -304.788163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.788163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.355551 (E_RNA) where: Base-Base interactions energy: -217.087 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.559 local terms energy: -99.709668 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 12.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -487.304421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.304421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.361465 (E_RNA) where: Base-Base interactions energy: -335.465 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.589 local terms energy: -158.307620 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 7.057 (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: 43 Temperature: 0.950000 Total energy: -484.606387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.606387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.086920 (E_RNA) where: Base-Base interactions energy: -335.504 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.001 local terms energy: -153.582623 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -478.539445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.539445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.450391 (E_RNA) where: Base-Base interactions energy: -326.211 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.574 local terms energy: -156.664855 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -47.110 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -442.583770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.583770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.533314 (E_RNA) where: Base-Base interactions energy: -297.450 where: short stacking energy: -134.005 Base-Backbone interact. energy: -0.001 local terms energy: -152.083024 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -431.677285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.677285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.254434 (E_RNA) where: Base-Base interactions energy: -303.921 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.132 local terms energy: -133.581674 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 5.577 (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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -379.700701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.700701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.891850 (E_RNA) where: Base-Base interactions energy: -265.004 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.125 local terms energy: -126.762948 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 12.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -373.574610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.574610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622965 (E_RNA) where: Base-Base interactions energy: -260.346 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.302 local terms energy: -125.975033 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 13.048 (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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -294.705156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.705156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.353383 (E_RNA) where: Base-Base interactions energy: -198.478 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.145 local terms energy: -114.730970 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 18.648 (S_DIST_RNA) chem. 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: -334.340482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.340482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.526500 (E_RNA) where: Base-Base interactions energy: -240.905 where: short stacking energy: -106.928 Base-Backbone interact. energy: -0.010 local terms energy: -111.611781 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 18.186 (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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -328.602738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.602738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.977585 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.794 local terms energy: -117.686397 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 12.375 (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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -487.869639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.869639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.811637 (E_RNA) where: Base-Base interactions energy: -339.179 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.000 local terms energy: -154.631967 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -484.347589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.347589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917658 (E_RNA) where: Base-Base interactions energy: -332.027 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.594 local terms energy: -156.296379 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 4.570 (S_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: 44 Temperature: 1.000000 Total energy: -480.232029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.814556 (E_RNA) where: Base-Base interactions energy: -331.867 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.309 local terms energy: -152.638241 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -437.747083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.747083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.250634 (E_RNA) where: Base-Base interactions energy: -304.587 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.001 local terms energy: -139.662890 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -443.158445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.158445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.113870 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -131.662 Base-Backbone interact. energy: 0.136 local terms energy: -140.219596 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -371.974842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563153 (E_RNA) where: Base-Base interactions energy: -266.450 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.242 local terms energy: -120.871089 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 15.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -339.068390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.068390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.090572 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.720 local terms energy: -118.696706 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 13.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -359.611437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.611437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.552244 (E_RNA) where: Base-Base interactions energy: -260.143 where: short stacking energy: -120.430 Base-Backbone interact. energy: -1.607 local terms energy: -113.802123 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 15.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -346.954973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.954973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.943239 (E_RNA) where: Base-Base interactions energy: -247.434 where: short stacking energy: -124.227 Base-Backbone interact. energy: 3.147 local terms energy: -116.656848 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 13.988 (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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -312.006022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.006022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.376217 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.424 local terms energy: -109.298524 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 21.370 (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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -495.026461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.026461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.237958 (E_RNA) where: Base-Base interactions energy: -338.368 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.848 local terms energy: -162.022328 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -492.889924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.817012 (E_RNA) where: Base-Base interactions energy: -347.151 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.046 local terms energy: -151.619959 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -471.392192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.392192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172783 (E_RNA) where: Base-Base interactions energy: -326.718 where: short stacking energy: -143.524 Base-Backbone interact. energy: -1.898 local terms energy: -148.557432 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -460.682951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.682951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.315111 (E_RNA) where: Base-Base interactions energy: -317.724 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.275 local terms energy: -150.980594 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -422.478475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.478475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.111720 (E_RNA) where: Base-Base interactions energy: -293.656 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.172 local terms energy: -133.283525 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -367.370952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.370952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.814198 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.133 local terms energy: -126.926741 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 14.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -321.421368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.421368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.055775 (E_RNA) where: Base-Base interactions energy: -229.520 where: short stacking energy: -107.938 Base-Backbone interact. energy: 2.464 local terms energy: -110.999692 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 16.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -383.968454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.968454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520795 (E_RNA) where: Base-Base interactions energy: -255.832 where: short stacking energy: -126.812 Base-Backbone interact. energy: -0.437 local terms energy: -141.785248 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 12.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -351.421374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.421374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828581 (E_RNA) where: Base-Base interactions energy: -247.667 where: short stacking energy: -95.922 Base-Backbone interact. energy: 0.593 local terms energy: -114.754689 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -305.215544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.233655 (E_RNA) where: Base-Base interactions energy: -210.912 where: short stacking energy: -93.625 Base-Backbone interact. energy: -0.964 local terms energy: -118.357506 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 25.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -502.192848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.192848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151825 (E_RNA) where: Base-Base interactions energy: -342.549 where: short stacking energy: -143.920 Base-Backbone interact. energy: -1.262 local terms energy: -164.340601 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 5.959 (S_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: 46 Temperature: 0.950000 Total energy: -491.637865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.637865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.956677 (E_RNA) where: Base-Base interactions energy: -338.329 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.360 local terms energy: -160.267201 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 7.319 (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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -480.193067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.363899 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -142.465 Base-Backbone interact. energy: 0.441 local terms energy: -156.524575 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 5.171 (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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -460.694096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.694096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.402250 (E_RNA) where: Base-Base interactions energy: -311.962 where: short stacking energy: -131.737 Base-Backbone interact. energy: -0.001 local terms energy: -154.439278 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -373.487299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.487299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.735551 (E_RNA) where: Base-Base interactions energy: -249.729 where: short stacking energy: -116.564 Base-Backbone interact. energy: 1.381 local terms energy: -133.387286 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -399.523087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.523087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.448294 (E_RNA) where: Base-Base interactions energy: -282.154 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.407 local terms energy: -123.886430 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -412.492269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.492269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.702662 (E_RNA) where: Base-Base interactions energy: -284.153 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.755 local terms energy: -131.794469 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -268.821713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.821713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.400092 (E_RNA) where: Base-Base interactions energy: -181.500 where: short stacking energy: -82.708 Base-Backbone interact. energy: -1.416 local terms energy: -109.483467 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 23.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -306.570635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.570635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.312152 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -106.603 Base-Backbone interact. energy: -1.132 local terms energy: -109.119058 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 19.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -335.729496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.729496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.795500 (E_RNA) where: Base-Base interactions energy: -218.346 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.701 local terms energy: -128.748898 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 12.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -490.507013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.507013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.568497 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.401 local terms energy: -152.579576 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 6.061 (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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -484.035483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.666769 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.002 local terms energy: -144.120645 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 5.631 (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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -480.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786575 (E_RNA) where: Base-Base interactions energy: -322.966 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.504 local terms energy: -161.316062 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.200 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -474.251672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.251672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.140568 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.747 local terms energy: -138.553000 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -362.438004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.438004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.320191 (E_RNA) where: Base-Base interactions energy: -252.794 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.351 local terms energy: -116.174911 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 6.882 (S_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: 47 Temperature: 1.150000 Total energy: -458.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.506081 (E_RNA) where: Base-Base interactions energy: -316.039 where: short stacking energy: -139.894 Base-Backbone interact. energy: -1.356 local terms energy: -146.111955 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -410.617288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.646887 (E_RNA) where: Base-Base interactions energy: -284.650 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.838 local terms energy: -130.159287 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.231 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -313.778680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.778680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.767421 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.109 local terms energy: -121.573436 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 15.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -303.640601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.640601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151962 (E_RNA) where: Base-Base interactions energy: -213.232 where: short stacking energy: -97.425 Base-Backbone interact. energy: -1.208 local terms energy: -107.712260 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 18.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -306.412611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.412611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.171889 (E_RNA) where: Base-Base interactions energy: -216.577 where: short stacking energy: -96.622 Base-Backbone interact. energy: -0.824 local terms energy: -99.770711 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -493.585667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.585667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.994983 (E_RNA) where: Base-Base interactions energy: -339.830 where: short stacking energy: -140.958 Base-Backbone interact. energy: -1.154 local terms energy: -159.011464 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 6.409 (S_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: 48 Temperature: 0.950000 Total energy: -486.057946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.057946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.326984 (E_RNA) where: Base-Base interactions energy: -337.002 where: short stacking energy: -149.510 Base-Backbone interact. energy: -1.080 local terms energy: -156.245598 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 8.269 (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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -470.542665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.272762 (E_RNA) where: Base-Base interactions energy: -325.510 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.018 local terms energy: -149.745290 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -469.968133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.968133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.806287 (E_RNA) where: Base-Base interactions energy: -316.579 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.001 local terms energy: -159.701360 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -443.499225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.499225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.110515 (E_RNA) where: Base-Base interactions energy: -301.042 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.045 local terms energy: -148.023168 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -352.716082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.716082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.917786 (E_RNA) where: Base-Base interactions energy: -247.484 where: short stacking energy: -104.635 Base-Backbone interact. energy: 0.558 local terms energy: -115.990843 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 10.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -391.171362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.171362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.642345 (E_RNA) where: Base-Base interactions energy: -273.591 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.056 local terms energy: -126.996092 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -307.158193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.158193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.365857 (E_RNA) where: Base-Base interactions energy: -209.028 where: short stacking energy: -90.491 Base-Backbone interact. energy: 2.416 local terms energy: -122.753510 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 22.208 (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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -363.242562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.242562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.435821 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.353 local terms energy: -136.614478 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 8.193 (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: 48 Temperature: 1.350000 Total energy: -254.239640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.239640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.741204 (E_RNA) where: Base-Base interactions energy: -167.234 where: short stacking energy: -73.973 Base-Backbone interact. energy: 0.250 local terms energy: -108.756484 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 21.502 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -496.317860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.317860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.694527 (E_RNA) where: Base-Base interactions energy: -345.098 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.002 local terms energy: -157.595126 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -488.567054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.567054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.406357 (E_RNA) where: Base-Base interactions energy: -345.486 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.010 local terms energy: -148.910028 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -46.525 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -477.564088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.564088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.955556 (E_RNA) where: Base-Base interactions energy: -335.881 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.377 local terms energy: -146.698112 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -458.168479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.168479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417487 (E_RNA) where: Base-Base interactions energy: -328.271 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.415 local terms energy: -134.731410 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -447.292260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.292260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.089214 (E_RNA) where: Base-Base interactions energy: -300.194 where: short stacking energy: -128.858 Base-Backbone interact. energy: -1.115 local terms energy: -151.780464 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -366.106302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.106302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.176032 (E_RNA) where: Base-Base interactions energy: -250.129 where: short stacking energy: -107.880 Base-Backbone interact. energy: 1.214 local terms energy: -126.261380 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 9.070 (S_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: 49 Temperature: 1.200000 Total energy: -377.514682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.960524 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -113.174 Base-Backbone interact. energy: -2.212 local terms energy: -119.602323 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 10.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -381.801274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.801274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978890 (E_RNA) where: Base-Base interactions energy: -261.619 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.624 local terms energy: -126.735595 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -314.775504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.775504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.990153 (E_RNA) where: Base-Base interactions energy: -229.857 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.148 local terms energy: -112.984396 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 28.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -266.940217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.940217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.759403 (E_RNA) where: Base-Base interactions energy: -186.122 where: short stacking energy: -81.978 Base-Backbone interact. energy: -0.409 local terms energy: -103.229277 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 22.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -493.790414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.790414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716904 (E_RNA) where: Base-Base interactions energy: -346.419 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.001 local terms energy: -154.297550 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 6.926 (S_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: 50 Temperature: 0.950000 Total energy: -490.047964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.047964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.072633 (E_RNA) where: Base-Base interactions energy: -339.178 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.001 local terms energy: -155.893594 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 5.025 (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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -478.052522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.052522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.501147 (E_RNA) where: Base-Base interactions energy: -334.324 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.018 local terms energy: -149.158533 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 5.449 (S_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: 50 Temperature: 1.050000 Total energy: -455.426226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.426226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.197414 (E_RNA) where: Base-Base interactions energy: -313.774 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.868 local terms energy: -146.555867 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -438.041682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.041682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.881796 (E_RNA) where: Base-Base interactions energy: -312.006 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.313 local terms energy: -131.562659 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 5.840 (S_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: 50 Temperature: 1.150000 Total energy: -333.805651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.805651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.103617 (E_RNA) where: Base-Base interactions energy: -233.397 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.404 local terms energy: -117.302824 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 17.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -382.574135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.574135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.633230 (E_RNA) where: Base-Base interactions energy: -282.390 where: short stacking energy: -110.066 Base-Backbone interact. energy: -0.408 local terms energy: -110.835533 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -374.866643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.866643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585441 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.151 local terms energy: -125.634903 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 9.719 (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: 50 Temperature: 1.300000 Total energy: -315.931934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.931934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.218264 (E_RNA) where: Base-Base interactions energy: -221.227 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.646 local terms energy: -110.345300 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -25.205 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: 50 Temperature: 1.350000 Total energy: -276.864448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.864448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.644385 (E_RNA) where: Base-Base interactions energy: -190.883 where: short stacking energy: -84.810 Base-Backbone interact. energy: -2.530 local terms energy: -111.230745 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 27.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -495.114795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.114795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993207 (E_RNA) where: Base-Base interactions energy: -336.997 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.003 local terms energy: -163.993963 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -479.147432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.147432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.864454 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.005 local terms energy: -153.278003 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 5.717 (S_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: 51 Temperature: 1.000000 Total energy: -474.722205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.722205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722470 (E_RNA) where: Base-Base interactions energy: -328.964 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.055 local terms energy: -150.703368 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -461.578487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.578487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.842522 (E_RNA) where: Base-Base interactions energy: -331.237 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.150 local terms energy: -135.455864 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 5.264 (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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -438.132254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.132254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.357879 (E_RNA) where: Base-Base interactions energy: -308.228 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.557 local terms energy: -134.572964 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -415.004364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.004364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.261398 (E_RNA) where: Base-Base interactions energy: -296.217 where: short stacking energy: -123.969 Base-Backbone interact. energy: 0.013 local terms energy: -127.056598 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -38.533 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -343.016665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.016665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.964674 (E_RNA) where: Base-Base interactions energy: -233.690 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.327 local terms energy: -120.947782 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 11.948 (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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -354.718618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.718618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482515 (E_RNA) where: Base-Base interactions energy: -250.174 where: short stacking energy: -110.650 Base-Backbone interact. energy: 1.387 local terms energy: -115.695165 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 9.764 (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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -256.751651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.751651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.333293 (E_RNA) where: Base-Base interactions energy: -180.220 where: short stacking energy: -79.117 Base-Backbone interact. energy: -0.402 local terms energy: -97.711314 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 21.582 (S_DIST_RNA) chem. 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: -286.558864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.558864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.464146 (E_RNA) where: Base-Base interactions energy: -194.695 where: short stacking energy: -90.675 Base-Backbone interact. energy: -0.391 local terms energy: -114.377850 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 22.905 (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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -493.069338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.069338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155603 (E_RNA) where: Base-Base interactions energy: -339.925 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.040 local terms energy: -159.190482 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -484.718893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.940360 (E_RNA) where: Base-Base interactions energy: -333.390 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.000 local terms energy: -157.549986 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 6.221 (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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -462.898887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.898887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316472 (E_RNA) where: Base-Base interactions energy: -324.043 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.725 local terms energy: -142.549022 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -462.713070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949512 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.178 local terms energy: -153.490921 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -444.235794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.235794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.322344 (E_RNA) where: Base-Base interactions energy: -301.887 where: short stacking energy: -124.876 Base-Backbone interact. energy: -0.219 local terms energy: -149.216198 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -411.938700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.938700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.349371 (E_RNA) where: Base-Base interactions energy: -276.902 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.483 local terms energy: -139.963947 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -376.584494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.584494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.183772 (E_RNA) where: Base-Base interactions energy: -259.522 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.438 local terms energy: -123.224391 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -326.236217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.236217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.938539 (E_RNA) where: Base-Base interactions energy: -224.902 where: short stacking energy: -96.179 Base-Backbone interact. energy: -0.611 local terms energy: -114.425529 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 13.702 (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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -294.382393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.382393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.861275 (E_RNA) where: Base-Base interactions energy: -188.569 where: short stacking energy: -96.154 Base-Backbone interact. energy: -0.827 local terms energy: -129.465024 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 24.479 (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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -237.931909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.931909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.037031 (E_RNA) where: Base-Base interactions energy: -179.365 where: short stacking energy: -77.999 Base-Backbone interact. energy: -0.749 local terms energy: -83.268190 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: 0.002 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 25.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -493.641412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.641412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.288638 (E_RNA) where: Base-Base interactions energy: -334.766 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.238 local terms energy: -165.284961 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -470.375046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.375046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.562124 (E_RNA) where: Base-Base interactions energy: -332.928 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.007 local terms energy: -142.626922 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -480.771285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.771285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.793845 (E_RNA) where: Base-Base interactions energy: -326.609 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.149 local terms energy: -160.035715 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -443.484575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.484575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.174757 (E_RNA) where: Base-Base interactions energy: -305.506 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.103 local terms energy: -143.565899 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -460.206814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.206814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.913969 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.309 local terms energy: -139.391787 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 4.707 (S_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: 53 Temperature: 1.150000 Total energy: -409.754901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.754901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.492325 (E_RNA) where: Base-Base interactions energy: -287.959 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.435 local terms energy: -131.097486 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 9.737 (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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -384.475653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.475653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.671926 (E_RNA) where: Base-Base interactions energy: -265.835 where: short stacking energy: -113.709 Base-Backbone interact. energy: 0.072 local terms energy: -125.909357 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -349.561606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.561606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.011182 (E_RNA) where: Base-Base interactions energy: -233.294 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.062 local terms energy: -138.755393 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 21.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -272.026448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.026448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.002159 (E_RNA) where: Base-Base interactions energy: -175.902 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.241 local terms energy: -113.859416 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 17.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -282.782483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.782483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.954937 (E_RNA) where: Base-Base interactions energy: -193.192 where: short stacking energy: -85.980 Base-Backbone interact. energy: 0.187 local terms energy: -104.718947 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 14.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -493.891509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.891509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.904988 (E_RNA) where: Base-Base interactions energy: -333.752 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.017 local terms energy: -165.135838 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -474.112177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.112177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.179743 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -141.263 Base-Backbone interact. energy: -1.113 local terms energy: -145.877025 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 5.068 (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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -474.848600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.848600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.742454 (E_RNA) where: Base-Base interactions energy: -333.011 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.002 local terms energy: -146.729586 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -444.527913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.527913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.291369 (E_RNA) where: Base-Base interactions energy: -313.572 where: short stacking energy: -135.424 Base-Backbone interact. energy: -0.342 local terms energy: -136.377079 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -459.602965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.223426 (E_RNA) where: Base-Base interactions energy: -320.988 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.043 local terms energy: -144.192693 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -434.874830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.874830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.924201 (E_RNA) where: Base-Base interactions energy: -305.437 where: short stacking energy: -127.453 Base-Backbone interact. energy: 0.200 local terms energy: -135.686740 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -387.891022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.891022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.500748 (E_RNA) where: Base-Base interactions energy: -272.785 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.021 local terms energy: -135.694174 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 20.610 (S_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: 54 Temperature: 1.250000 Total energy: -359.010623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.010623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.380485 (E_RNA) where: Base-Base interactions energy: -240.459 where: short stacking energy: -93.156 Base-Backbone interact. energy: 1.672 local terms energy: -127.593844 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -244.814907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.814907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.867622 (E_RNA) where: Base-Base interactions energy: -166.338 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.085 local terms energy: -94.647693 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 16.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -244.233048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.233048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.559954 (E_RNA) where: Base-Base interactions energy: -159.242 where: short stacking energy: -75.956 Base-Backbone interact. energy: 1.701 local terms energy: -106.528612 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 19.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -492.952268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.459279 (E_RNA) where: Base-Base interactions energy: -332.637 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.000 local terms energy: -165.821363 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -480.432545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.432545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.563150 (E_RNA) where: Base-Base interactions energy: -337.965 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.001 local terms energy: -148.597434 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -465.760165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.227909 (E_RNA) where: Base-Base interactions energy: -323.968 where: short stacking energy: -140.544 Base-Backbone interact. energy: -0.002 local terms energy: -147.258256 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -443.065620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.569951 (E_RNA) where: Base-Base interactions energy: -315.502 where: short stacking energy: -129.843 Base-Backbone interact. energy: 0.339 local terms energy: -135.406227 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -448.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.231697 (E_RNA) where: Base-Base interactions energy: -302.469 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.606 local terms energy: -151.173156 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -420.973927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.973927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.180447 (E_RNA) where: Base-Base interactions energy: -295.133 where: short stacking energy: -119.548 Base-Backbone interact. energy: -1.250 local terms energy: -131.797008 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 7.207 (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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -380.742080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.742080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.952098 (E_RNA) where: Base-Base interactions energy: -284.566 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.044 local terms energy: -116.342160 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 20.210 (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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -345.774471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.774471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.311428 (E_RNA) where: Base-Base interactions energy: -243.874 where: short stacking energy: -107.813 Base-Backbone interact. energy: 1.849 local terms energy: -121.286687 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 17.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -254.471980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.471980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.545939 (E_RNA) where: Base-Base interactions energy: -170.256 where: short stacking energy: -79.048 Base-Backbone interact. energy: -0.684 local terms energy: -99.605274 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -240.369839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.369839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.072919 (E_RNA) where: Base-Base interactions energy: -175.654 where: short stacking energy: -73.745 Base-Backbone interact. energy: -1.264 local terms energy: -82.155039 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -2.057 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 18.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -490.045657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.045657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745282 (E_RNA) where: Base-Base interactions energy: -338.302 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.013 local terms energy: -157.430504 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -46.213 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -481.546750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.546750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.311936 (E_RNA) where: Base-Base interactions energy: -332.061 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.004 local terms energy: -155.247176 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -452.592829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318527 (E_RNA) where: Base-Base interactions energy: -315.005 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.979 local terms energy: -144.334760 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -466.241371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.241371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.792357 (E_RNA) where: Base-Base interactions energy: -330.733 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.587 local terms energy: -141.471616 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 6.551 (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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -466.213028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.213028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.773403 (E_RNA) where: Base-Base interactions energy: -323.497 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.601 local terms energy: -147.675795 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 5.560 (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: 56 Temperature: 1.150000 Total energy: -432.641369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.641369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.765201 (E_RNA) where: Base-Base interactions energy: -304.611 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.381 local terms energy: -133.772390 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -38.091 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -385.873809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.873809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.999099 (E_RNA) where: Base-Base interactions energy: -276.120 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.012 local terms energy: -126.866246 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 17.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -353.457923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.457923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.624632 (E_RNA) where: Base-Base interactions energy: -246.197 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.066 local terms energy: -115.362449 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 8.167 (S_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: 56 Temperature: 1.300000 Total energy: -326.429411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.429411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.933453 (E_RNA) where: Base-Base interactions energy: -252.162 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.699 local terms energy: -87.072734 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 13.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -245.915574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.915574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.554423 (E_RNA) where: Base-Base interactions energy: -162.875 where: short stacking energy: -93.114 Base-Backbone interact. energy: -1.107 local terms energy: -101.573148 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 19.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -494.139844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.139844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.590644 (E_RNA) where: Base-Base interactions energy: -334.752 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.000 local terms energy: -164.838316 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 5.451 (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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -499.093739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.093739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.986156 (E_RNA) where: Base-Base interactions energy: -337.585 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.002 local terms energy: -167.398751 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 5.892 (S_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: 57 Temperature: 1.000000 Total energy: -459.355286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.355286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.804524 (E_RNA) where: Base-Base interactions energy: -313.654 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.008 local terms energy: -149.142996 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -477.363976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.371131 (E_RNA) where: Base-Base interactions energy: -338.029 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.004 local terms energy: -146.338864 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -452.118283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.118283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.192875 (E_RNA) where: Base-Base interactions energy: -321.343 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.003 local terms energy: -136.847040 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -44.811 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -414.125624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.125624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.949374 (E_RNA) where: Base-Base interactions energy: -285.406 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.001 local terms energy: -147.542358 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 18.824 (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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -414.449196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.449196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.553128 (E_RNA) where: Base-Base interactions energy: -285.030 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.866 local terms energy: -134.657948 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -362.792907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.792907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.533482 (E_RNA) where: Base-Base interactions energy: -252.787 where: short stacking energy: -101.197 Base-Backbone interact. energy: 0.259 local terms energy: -126.005774 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 15.741 (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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -337.148663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.148663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.150495 (E_RNA) where: Base-Base interactions energy: -242.048 where: short stacking energy: -100.118 Base-Backbone interact. energy: -0.013 local terms energy: -104.089714 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -261.219234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.219234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.791445 (E_RNA) where: Base-Base interactions energy: -174.931 where: short stacking energy: -82.805 Base-Backbone interact. energy: -1.764 local terms energy: -105.095928 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 20.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -497.548883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.548883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.118488 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -149.244 Base-Backbone interact. energy: 0.310 local terms energy: -161.844489 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 6.570 (S_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: 58 Temperature: 0.950000 Total energy: -479.210476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.210476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.402380 (E_RNA) where: Base-Base interactions energy: -337.570 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.288 local terms energy: -147.543643 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -468.958553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.958553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.947977 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.001 local terms energy: -151.045622 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 3.989 (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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -449.252252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.252252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.695256 (E_RNA) where: Base-Base interactions energy: -305.977 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.102 local terms energy: -149.615610 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 6.443 (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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -451.619943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.619943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.168208 (E_RNA) where: Base-Base interactions energy: -318.907 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.041 local terms energy: -139.219419 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -413.433951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.433951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.227548 (E_RNA) where: Base-Base interactions energy: -293.273 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.332 local terms energy: -135.623159 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 15.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -387.964784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.964784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.585206 (E_RNA) where: Base-Base interactions energy: -266.764 where: short stacking energy: -103.693 Base-Backbone interact. energy: -0.392 local terms energy: -129.428979 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 8.620 (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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -355.133081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.133081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.985599 (E_RNA) where: Base-Base interactions energy: -259.776 where: short stacking energy: -102.787 Base-Backbone interact. energy: 1.591 local terms energy: -106.800295 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 9.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -346.354559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.354559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.875435 (E_RNA) where: Base-Base interactions energy: -246.600 where: short stacking energy: -86.115 Base-Backbone interact. energy: -0.125 local terms energy: -111.150117 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 11.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -332.947576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.947576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.400034 (E_RNA) where: Base-Base interactions energy: -237.583 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.394 local terms energy: -110.066444 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -499.861458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.861458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.693724 (E_RNA) where: Base-Base interactions energy: -348.318 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.010 local terms energy: -158.365056 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -482.903733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.903733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.848074 (E_RNA) where: Base-Base interactions energy: -337.510 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.001 local terms energy: -151.336914 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 5.944 (S_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: 59 Temperature: 1.000000 Total energy: -485.561054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.561054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780696 (E_RNA) where: Base-Base interactions energy: -337.407 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.215 local terms energy: -154.159496 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -461.382208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019525 (E_RNA) where: Base-Base interactions energy: -323.154 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.633 local terms energy: -144.232785 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -448.619833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.619833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473626 (E_RNA) where: Base-Base interactions energy: -318.615 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.350 local terms energy: -136.509514 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -403.482469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.482469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.337359 (E_RNA) where: Base-Base interactions energy: -289.545 where: short stacking energy: -117.339 Base-Backbone interact. energy: 1.852 local terms energy: -123.644456 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -432.306177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.306177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.698541 (E_RNA) where: Base-Base interactions energy: -308.604 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.001 local terms energy: -140.093329 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 16.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -377.091036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.091036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.593693 (E_RNA) where: Base-Base interactions energy: -256.511 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.515 local terms energy: -133.566890 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -348.922054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.922054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.950449 (E_RNA) where: Base-Base interactions energy: -228.647 where: short stacking energy: -103.986 Base-Backbone interact. energy: -0.682 local terms energy: -129.621872 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -310.282208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.282208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.197369 (E_RNA) where: Base-Base interactions energy: -207.658 where: short stacking energy: -78.509 Base-Backbone interact. energy: -0.258 local terms energy: -115.281126 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 12.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -500.259414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.358736 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.005 local terms energy: -163.566977 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -487.071215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.071215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.355749 (E_RNA) where: Base-Base interactions energy: -333.432 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.022 local terms energy: -159.901378 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -486.050413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.753372 (E_RNA) where: Base-Base interactions energy: -330.699 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.041 local terms energy: -161.013454 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -459.582592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.582592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.124852 (E_RNA) where: Base-Base interactions energy: -323.677 where: short stacking energy: -139.736 Base-Backbone interact. energy: -1.086 local terms energy: -139.361237 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -45.703 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -431.736964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.736964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.070954 (E_RNA) where: Base-Base interactions energy: -303.580 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.262 local terms energy: -133.229847 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 5.334 (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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -377.783797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.783797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.567981 (E_RNA) where: Base-Base interactions energy: -257.220 where: short stacking energy: -115.057 Base-Backbone interact. energy: 2.620 local terms energy: -130.967799 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -404.750137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.750137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.468346 (E_RNA) where: Base-Base interactions energy: -280.641 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.349 local terms energy: -131.478103 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 7.718 (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: 60 Temperature: 1.250000 Total energy: -415.197211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.197211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.099094 (E_RNA) where: Base-Base interactions energy: -307.406 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.152 local terms energy: -120.541205 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 12.902 (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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -336.231315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.231315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.569544 (E_RNA) where: Base-Base interactions energy: -235.524 where: short stacking energy: -110.992 Base-Backbone interact. energy: 0.914 local terms energy: -113.959916 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 12.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -305.067299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.067299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.487498 (E_RNA) where: Base-Base interactions energy: -202.270 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.091 local terms energy: -117.126706 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 14.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -506.031250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.871247 (E_RNA) where: Base-Base interactions energy: -345.276 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.042 local terms energy: -165.553341 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -484.502812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.502812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.269959 (E_RNA) where: Base-Base interactions energy: -341.270 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.001 local terms energy: -148.999314 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 5.767 (S_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: 61 Temperature: 1.000000 Total energy: -483.180631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.180631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.258151 (E_RNA) where: Base-Base interactions energy: -334.878 where: short stacking energy: -143.310 Base-Backbone interact. energy: 1.878 local terms energy: -156.257760 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 6.078 (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: 61 Temperature: 1.050000 Total energy: -451.873411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.873411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.180620 (E_RNA) where: Base-Base interactions energy: -315.187 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.594 local terms energy: -141.399756 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -439.535977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.535977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.844122 (E_RNA) where: Base-Base interactions energy: -305.499 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.056 local terms energy: -140.289016 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -415.280058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.280058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.259471 (E_RNA) where: Base-Base interactions energy: -279.514 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.002 local terms energy: -142.744221 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 6.979 (S_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: 61 Temperature: 1.200000 Total energy: -369.384179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.384179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.671555 (E_RNA) where: Base-Base interactions energy: -260.368 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.574 local terms energy: -118.730042 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -431.652415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.652415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355384 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -131.775 Base-Backbone interact. energy: -0.017 local terms energy: -139.608945 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 13.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -339.994418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.994418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.848157 (E_RNA) where: Base-Base interactions energy: -236.647 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.741 local terms energy: -116.460140 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 13.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -301.719430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.719430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.801053 (E_RNA) where: Base-Base interactions energy: -207.837 where: short stacking energy: -105.587 Base-Backbone interact. energy: -0.552 local terms energy: -108.411821 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -500.483300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.483300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.714457 (E_RNA) where: Base-Base interactions energy: -349.350 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.164 local terms energy: -156.199928 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -482.603163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.603163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.963060 (E_RNA) where: Base-Base interactions energy: -328.723 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.000 local terms energy: -159.239949 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -462.041225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.041225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.663784 (E_RNA) where: Base-Base interactions energy: -318.525 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.045 local terms energy: -149.093213 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -42.447 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: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -468.827899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.827899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457711 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.029 local terms energy: -142.164258 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 4.630 (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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -432.308373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.308373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.610681 (E_RNA) where: Base-Base interactions energy: -305.337 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.503 local terms energy: -135.770735 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -425.549506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.549506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.154178 (E_RNA) where: Base-Base interactions energy: -296.657 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.034 local terms energy: -133.463568 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -41.103 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -436.227739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.227739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.184394 (E_RNA) where: Base-Base interactions energy: -296.753 where: short stacking energy: -128.897 Base-Backbone interact. energy: -0.588 local terms energy: -150.997404 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 11.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -394.948307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.948307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.657879 (E_RNA) where: Base-Base interactions energy: -285.142 where: short stacking energy: -109.846 Base-Backbone interact. energy: 1.488 local terms energy: -122.003497 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -330.084650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.084650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.808095 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -103.995 Base-Backbone interact. energy: 1.361 local terms energy: -120.954428 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 16.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -296.048782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.048782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.015642 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -100.996 Base-Backbone interact. energy: 0.073 local terms energy: -107.980656 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -487.814270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.915738 (E_RNA) where: Base-Base interactions energy: -342.284 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.156 local terms energy: -151.475108 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 6.101 (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: 63 Temperature: 0.950000 Total energy: -480.440907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.440907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.172753 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.003 local terms energy: -147.952217 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -453.078578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.078578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.273161 (E_RNA) where: Base-Base interactions energy: -314.894 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.406 local terms energy: -142.973096 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 5.195 (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: 63 Temperature: 1.050000 Total energy: -470.237144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.237144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.136861 (E_RNA) where: Base-Base interactions energy: -333.332 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.429 local terms energy: -142.376565 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 5.900 (S_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: 63 Temperature: 1.100000 Total energy: -415.672372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.672372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.703803 (E_RNA) where: Base-Base interactions energy: -281.831 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.107 local terms energy: -139.766143 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -452.697715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.697715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.724665 (E_RNA) where: Base-Base interactions energy: -326.573 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.001 local terms energy: -138.389817 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 12.027 (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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -414.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.946332 (E_RNA) where: Base-Base interactions energy: -282.293 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.720 local terms energy: -141.932525 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -326.104287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.104287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.891260 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -95.755 Base-Backbone interact. energy: 2.434 local terms energy: -126.621779 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 17.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -322.514063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.514063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.932564 (E_RNA) where: Base-Base interactions energy: -221.133 where: short stacking energy: -89.502 Base-Backbone interact. energy: -0.010 local terms energy: -115.789840 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 14.419 (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: 63 Temperature: 1.350000 Total energy: -320.200839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.200839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.441079 (E_RNA) where: Base-Base interactions energy: -226.492 where: short stacking energy: -109.693 Base-Backbone interact. energy: 1.484 local terms energy: -112.967252 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 17.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -503.373237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.373237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.089447 (E_RNA) where: Base-Base interactions energy: -347.604 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.002 local terms energy: -162.484134 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 6.716 (S_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: 64 Temperature: 0.950000 Total energy: -485.183620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.183620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.942033 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.402 local terms energy: -154.136910 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -481.207543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.207543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.450055 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.010 local terms energy: -158.880561 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -453.576314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.576314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.096417 (E_RNA) where: Base-Base interactions energy: -315.033 where: short stacking energy: -128.130 Base-Backbone interact. energy: -1.067 local terms energy: -145.679527 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -456.239622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.239622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.863867 (E_RNA) where: Base-Base interactions energy: -324.162 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.001 local terms energy: -144.702463 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -423.236770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.236770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.604645 (E_RNA) where: Base-Base interactions energy: -297.134 where: short stacking energy: -126.731 Base-Backbone interact. energy: -1.297 local terms energy: -133.174232 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -432.313350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.313350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.452675 (E_RNA) where: Base-Base interactions energy: -302.997 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.013 local terms energy: -138.442800 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -344.802527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.802527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.807748 (E_RNA) where: Base-Base interactions energy: -230.684 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.255 local terms energy: -129.868579 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 16.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -320.327411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.327411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.022339 (E_RNA) where: Base-Base interactions energy: -230.986 where: short stacking energy: -98.589 Base-Backbone interact. energy: -2.829 local terms energy: -99.207294 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 12.695 (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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -316.443399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.443399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.387603 (E_RNA) where: Base-Base interactions energy: -219.335 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.187 local terms energy: -108.066803 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -490.828446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.828446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.637345 (E_RNA) where: Base-Base interactions energy: -342.967 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.698 local terms energy: -153.971943 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -493.676617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.676617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439424 (E_RNA) where: Base-Base interactions energy: -330.856 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.000 local terms energy: -167.583370 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -475.670180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.670180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.670170 (E_RNA) where: Base-Base interactions energy: -331.528 where: short stacking energy: -150.091 Base-Backbone interact. energy: -1.072 local terms energy: -148.168393 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -463.639545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.639545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.649568 (E_RNA) where: Base-Base interactions energy: -327.697 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.413 local terms energy: -148.539601 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 13.010 (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: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -431.988592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.988592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.113693 (E_RNA) where: Base-Base interactions energy: -296.951 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.107 local terms energy: -141.687368 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -446.982881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.982881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.366313 (E_RNA) where: Base-Base interactions energy: -307.146 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.704 local terms energy: -143.516520 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 4.383 (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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -414.571437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.571437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.653339 (E_RNA) where: Base-Base interactions energy: -300.349 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.099 local terms energy: -121.205200 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -314.871001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.871001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.711864 (E_RNA) where: Base-Base interactions energy: -219.812 where: short stacking energy: -93.167 Base-Backbone interact. energy: -0.671 local terms energy: -109.228866 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -325.569250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.569250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.287109 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -87.125 Base-Backbone interact. energy: -1.255 local terms energy: -116.715757 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 12.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -358.503426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.503426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.376772 (E_RNA) where: Base-Base interactions energy: -243.597 where: short stacking energy: -107.133 Base-Backbone interact. energy: -0.019 local terms energy: -128.761149 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 13.873 (S_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: 66 Temperature: 0.900000 Total energy: -487.999203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.999203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.790753 (E_RNA) where: Base-Base interactions energy: -331.652 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.483 local terms energy: -162.655302 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -491.598705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.598705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.617822 (E_RNA) where: Base-Base interactions energy: -338.129 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.002 local terms energy: -160.487145 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 7.019 (S_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: 66 Temperature: 1.000000 Total energy: -463.741035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.741035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405683 (E_RNA) where: Base-Base interactions energy: -324.681 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.291 local terms energy: -150.433921 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 11.665 (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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -469.762029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.394797 (E_RNA) where: Base-Base interactions energy: -322.377 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.001 local terms energy: -151.017095 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.222 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -467.299703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.299703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.341284 (E_RNA) where: Base-Base interactions energy: -321.548 where: short stacking energy: -138.300 Base-Backbone interact. energy: -1.032 local terms energy: -151.761276 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 7.042 (S_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: 66 Temperature: 1.150000 Total energy: -433.512895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.512895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.573429 (E_RNA) where: Base-Base interactions energy: -307.530 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.726 local terms energy: -129.317340 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -418.749235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.749235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.911120 (E_RNA) where: Base-Base interactions energy: -285.972 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.213 local terms energy: -141.975585 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 9.162 (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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -326.588133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.588133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376112 (E_RNA) where: Base-Base interactions energy: -233.175 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.177 local terms energy: -117.024585 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 23.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -332.281158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.281158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.288116 (E_RNA) where: Base-Base interactions energy: -216.485 where: short stacking energy: -100.390 Base-Backbone interact. energy: -0.503 local terms energy: -129.971539 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -321.047875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.047875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.558053 (E_RNA) where: Base-Base interactions energy: -233.376 where: short stacking energy: -92.833 Base-Backbone interact. energy: -0.001 local terms energy: -96.841180 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -486.432712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.432712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360957 (E_RNA) where: Base-Base interactions energy: -332.714 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.001 local terms energy: -158.645244 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -467.411445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.411445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.471644 (E_RNA) where: Base-Base interactions energy: -318.288 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.001 local terms energy: -161.214754 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 12.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -473.594755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.594755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879210 (E_RNA) where: Base-Base interactions energy: -326.252 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.016 local terms energy: -153.610783 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -468.609893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.609893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.615642 (E_RNA) where: Base-Base interactions energy: -321.677 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.757 local terms energy: -150.181363 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -453.300690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.300690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.038831 (E_RNA) where: Base-Base interactions energy: -309.130 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.008 local terms energy: -149.900694 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 5.738 (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: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -411.921236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.921236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.292917 (E_RNA) where: Base-Base interactions energy: -297.244 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.045 local terms energy: -121.003801 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -383.539332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.539332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.650819 (E_RNA) where: Base-Base interactions energy: -271.411 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.385 local terms energy: -123.855339 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 12.111 (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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -351.049050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.049050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.447052 (E_RNA) where: Base-Base interactions energy: -244.027 where: short stacking energy: -106.694 Base-Backbone interact. energy: 2.777 local terms energy: -128.420260 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -298.385483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.385483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.973035 (E_RNA) where: Base-Base interactions energy: -205.904 where: short stacking energy: -84.504 Base-Backbone interact. energy: 3.028 local terms energy: -110.096876 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 14.588 (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: 67 Temperature: 1.350000 Total energy: -320.662188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.662188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.721302 (E_RNA) where: Base-Base interactions energy: -229.934 where: short stacking energy: -91.014 Base-Backbone interact. energy: 0.851 local terms energy: -96.638081 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 5.059 (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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -491.904304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.904304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.433941 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.239 local terms energy: -162.873208 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -478.726622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.995315 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.302 local terms energy: -149.536646 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 12.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -480.228854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.228854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.140033 (E_RNA) where: Base-Base interactions energy: -330.866 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.614 local terms energy: -154.660553 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -476.949227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.949227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245882 (E_RNA) where: Base-Base interactions energy: -335.827 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.518 local terms energy: -146.900756 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 6.297 (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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -440.984614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.984614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.690232 (E_RNA) where: Base-Base interactions energy: -305.599 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.788 local terms energy: -144.302901 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -450.235266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.235266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.740794 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.000 local terms energy: -144.592920 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -367.334899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.334899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.936841 (E_RNA) where: Base-Base interactions energy: -258.436 where: short stacking energy: -118.710 Base-Backbone interact. energy: 0.009 local terms energy: -127.913015 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 18.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -397.091713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.091713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.150707 (E_RNA) where: Base-Base interactions energy: -281.283 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.324 local terms energy: -129.067133 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -340.684431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.684431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.512575 (E_RNA) where: Base-Base interactions energy: -229.274 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.002 local terms energy: -118.236607 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 6.828 (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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -279.729358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.729358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.813914 (E_RNA) where: Base-Base interactions energy: -206.647 where: short stacking energy: -81.262 Base-Backbone interact. energy: -1.848 local terms energy: -81.318970 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 10.085 (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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -496.475930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.475930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.423676 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.001 local terms energy: -157.055634 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 5.948 (S_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: 69 Temperature: 0.950000 Total energy: -492.453099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.453099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.899125 (E_RNA) where: Base-Base interactions energy: -343.007 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.216 local terms energy: -153.675907 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 4.446 (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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -469.830657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.830657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.514501 (E_RNA) where: Base-Base interactions energy: -336.514 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.000 local terms energy: -147.000175 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 12.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -471.617136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.617136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.383264 (E_RNA) where: Base-Base interactions energy: -321.171 where: short stacking energy: -145.537 Base-Backbone interact. energy: -0.164 local terms energy: -156.047666 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -433.453567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.453567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.902028 (E_RNA) where: Base-Base interactions energy: -312.711 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.809 local terms energy: -130.382624 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -10.456 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 10.448 (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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -422.132823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.132823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.232827 (E_RNA) where: Base-Base interactions energy: -286.885 where: short stacking energy: -131.638 Base-Backbone interact. energy: -1.066 local terms energy: -146.281346 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -383.828514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.828514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.816510 (E_RNA) where: Base-Base interactions energy: -272.664 where: short stacking energy: -124.404 Base-Backbone interact. energy: 0.594 local terms energy: -125.746280 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 13.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -398.085086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.085086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.682455 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.090 local terms energy: -142.711543 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -376.798387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.798387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.372687 (E_RNA) where: Base-Base interactions energy: -262.240 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.500 local terms energy: -125.632406 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -308.164316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.164316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.699882 (E_RNA) where: Base-Base interactions energy: -210.270 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.693 local terms energy: -112.736828 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 15.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -499.412826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.412826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.758703 (E_RNA) where: Base-Base interactions energy: -336.460 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.000 local terms energy: -168.298790 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -484.716660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.387137 (E_RNA) where: Base-Base interactions energy: -335.588 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.428 local terms energy: -154.370781 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 5.670 (S_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: 70 Temperature: 1.000000 Total energy: -485.938024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.365800 (E_RNA) where: Base-Base interactions energy: -330.497 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.427 local terms energy: -160.441519 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -463.819489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.819489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.239947 (E_RNA) where: Base-Base interactions energy: -330.971 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.000 local terms energy: -143.268809 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -461.878005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.878005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.698770 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.003 local terms energy: -144.881961 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -431.431670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.431670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.226516 (E_RNA) where: Base-Base interactions energy: -302.826 where: short stacking energy: -133.323 Base-Backbone interact. energy: 0.310 local terms energy: -136.710659 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -401.711368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.711368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.466325 (E_RNA) where: Base-Base interactions energy: -288.067 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.026 local terms energy: -126.372904 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 12.755 (S_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: 70 Temperature: 1.250000 Total energy: -373.476644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.476644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.418661 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -125.903 Base-Backbone interact. energy: 0.787 local terms energy: -115.907693 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 11.942 (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: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -302.927557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.927557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.201148 (E_RNA) where: Base-Base interactions energy: -207.696 where: short stacking energy: -96.038 Base-Backbone interact. energy: 1.779 local terms energy: -114.318371 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 17.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -307.951992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.951992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.204578 (E_RNA) where: Base-Base interactions energy: -215.820 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.243 local terms energy: -105.140818 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -490.164311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.164311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.904352 (E_RNA) where: Base-Base interactions energy: -334.685 where: short stacking energy: -137.758 Base-Backbone interact. energy: -1.735 local terms energy: -160.484433 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 6.740 (S_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: 71 Temperature: 0.950000 Total energy: -489.672763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.672763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.193001 (E_RNA) where: Base-Base interactions energy: -331.399 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.338 local terms energy: -163.724095 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -483.935907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852116 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.631 local terms energy: -156.595356 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -49.033 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -467.785859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.785859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.555165 (E_RNA) where: Base-Base interactions energy: -313.384 where: short stacking energy: -132.430 Base-Backbone interact. energy: -0.005 local terms energy: -160.166219 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 5.769 (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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -455.842610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.842610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.204042 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.001 local terms energy: -142.115111 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -442.710669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.710669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.560192 (E_RNA) where: Base-Base interactions energy: -300.975 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.013 local terms energy: -149.572369 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -398.349825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.349825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.957526 (E_RNA) where: Base-Base interactions energy: -271.217 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.131 local terms energy: -134.493014 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -336.767866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.767866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.125435 (E_RNA) where: Base-Base interactions energy: -235.861 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.630 local terms energy: -110.634719 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -320.200145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.200145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.513429 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -107.791 Base-Backbone interact. energy: 0.353 local terms energy: -119.203718 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 18.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -301.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.596858 (E_RNA) where: Base-Base interactions energy: -215.797 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.296 local terms energy: -108.503636 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 23.006 (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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -489.604396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.604396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.136638 (E_RNA) where: Base-Base interactions energy: -339.970 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.283 local terms energy: -155.883162 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 6.532 (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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -490.800513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.800513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.713740 (E_RNA) where: Base-Base interactions energy: -331.010 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.001 local terms energy: -165.233438 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -481.883871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.342851 (E_RNA) where: Base-Base interactions energy: -333.936 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.287 local terms energy: -154.594629 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -469.280947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.280947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.176724 (E_RNA) where: Base-Base interactions energy: -325.526 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.730 local terms energy: -148.920706 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 5.896 (S_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: -462.823200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.823200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.575751 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.730 local terms energy: -146.233121 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 12.753 (S_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: 72 Temperature: 1.150000 Total energy: -423.984231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.984231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.927589 (E_RNA) where: Base-Base interactions energy: -308.219 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.148 local terms energy: -121.560285 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -397.237983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.237983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.810652 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -122.853 Base-Backbone interact. energy: -0.003 local terms energy: -127.205227 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 7.573 (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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -345.884553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.884553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004625 (E_RNA) where: Base-Base interactions energy: -236.468 where: short stacking energy: -96.954 Base-Backbone interact. energy: -0.401 local terms energy: -127.135345 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 18.120 (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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -353.901549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.901549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.408212 (E_RNA) where: Base-Base interactions energy: -258.743 where: short stacking energy: -112.919 Base-Backbone interact. energy: -0.973 local terms energy: -101.692787 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -312.823158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.823158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.036393 (E_RNA) where: Base-Base interactions energy: -208.051 where: short stacking energy: -80.371 Base-Backbone interact. energy: 0.903 local terms energy: -119.959180 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 14.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -492.935242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.935242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.319970 (E_RNA) where: Base-Base interactions energy: -332.054 where: short stacking energy: -144.170 Base-Backbone interact. energy: 0.229 local terms energy: -167.494288 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.976 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -479.476041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.476041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313559 (E_RNA) where: Base-Base interactions energy: -321.032 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.280 local terms energy: -164.122646 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -476.748846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.748846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.346375 (E_RNA) where: Base-Base interactions energy: -327.099 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.220 local terms energy: -155.833923 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -457.547771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.547771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468938 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.009 local terms energy: -154.945763 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 14.921 (S_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: 73 Temperature: 1.100000 Total energy: -466.370414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055059 (E_RNA) where: Base-Base interactions energy: -314.932 where: short stacking energy: -129.787 Base-Backbone interact. energy: -1.076 local terms energy: -156.046821 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -400.770634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.770634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.503923 (E_RNA) where: Base-Base interactions energy: -275.652 where: short stacking energy: -117.979 Base-Backbone interact. energy: -0.004 local terms energy: -132.847720 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -407.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.165049 (E_RNA) where: Base-Base interactions energy: -285.395 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.304 local terms energy: -128.135675 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -374.229527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.229527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.333257 (E_RNA) where: Base-Base interactions energy: -273.256 where: short stacking energy: -119.874 Base-Backbone interact. energy: 0.064 local terms energy: -115.140893 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 14.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -343.046681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.046681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.482418 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -102.964 Base-Backbone interact. energy: -1.129 local terms energy: -122.058926 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 9.436 (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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -254.876468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.876468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.906882 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.604 local terms energy: -82.868020 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 22.030 (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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -493.086023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.086023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346488 (E_RNA) where: Base-Base interactions energy: -339.197 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.003 local terms energy: -161.146243 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -484.224679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.391980 (E_RNA) where: Base-Base interactions energy: -341.244 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.001 local terms energy: -148.147181 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -471.287250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.287250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.586692 (E_RNA) where: Base-Base interactions energy: -332.870 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.001 local terms energy: -149.716206 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 11.299 (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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -478.859961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.859961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.779016 (E_RNA) where: Base-Base interactions energy: -332.032 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.443 local terms energy: -153.304022 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 6.919 (S_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: 74 Temperature: 1.100000 Total energy: -454.868176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.868176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.638651 (E_RNA) where: Base-Base interactions energy: -311.588 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.001 local terms energy: -149.049397 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -45.230 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: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -402.450278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.450278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.564081 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -110.964 Base-Backbone interact. energy: -1.275 local terms energy: -137.494642 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -406.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.012673 (E_RNA) where: Base-Base interactions energy: -288.890 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.414 local terms energy: -126.025231 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -353.206575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.206575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.022835 (E_RNA) where: Base-Base interactions energy: -242.360 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.489 local terms energy: -118.173590 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -317.016126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.016126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.181991 (E_RNA) where: Base-Base interactions energy: -217.778 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.122 local terms energy: -109.281645 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -295.763335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.763335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.590670 (E_RNA) where: Base-Base interactions energy: -210.373 where: short stacking energy: -85.183 Base-Backbone interact. energy: -1.281 local terms energy: -96.937228 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 12.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -493.500224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.612849 (E_RNA) where: Base-Base interactions energy: -338.925 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.002 local terms energy: -159.685734 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -478.198616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.198616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.066425 (E_RNA) where: Base-Base interactions energy: -334.961 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.054 local terms energy: -149.051991 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -459.810276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.250332 (E_RNA) where: Base-Base interactions energy: -331.300 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.001 local terms energy: -139.949014 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 11.440 (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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -482.361651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.361651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.826214 (E_RNA) where: Base-Base interactions energy: -338.451 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.017 local terms energy: -149.357497 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -449.607989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.607989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.090342 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.077 local terms energy: -132.876203 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -426.202595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.202595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.384898 (E_RNA) where: Base-Base interactions energy: -289.203 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.444 local terms energy: -146.737409 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -390.207554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.207554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.765237 (E_RNA) where: Base-Base interactions energy: -268.478 where: short stacking energy: -113.102 Base-Backbone interact. energy: -0.208 local terms energy: -130.079404 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 8.558 (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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -348.057481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.057481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.056698 (E_RNA) where: Base-Base interactions energy: -244.387 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.553 local terms energy: -118.116192 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 14.999 (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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -309.357450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.357450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.903033 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.314 local terms energy: -115.011428 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 16.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -276.914229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.914229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.486936 (E_RNA) where: Base-Base interactions energy: -189.633 where: short stacking energy: -84.953 Base-Backbone interact. energy: 2.230 local terms energy: -108.459419 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 18.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -491.606657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.606657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.136140 (E_RNA) where: Base-Base interactions energy: -342.392 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.577 local terms energy: -155.166992 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.936 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -474.630478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.630478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796491 (E_RNA) where: Base-Base interactions energy: -331.237 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.250 local terms energy: -149.308852 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 6.166 (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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -485.554887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.554887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920120 (E_RNA) where: Base-Base interactions energy: -328.962 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.386 local terms energy: -160.571924 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 4.365 (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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -451.497308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.497308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312782 (E_RNA) where: Base-Base interactions energy: -327.172 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.003 local terms energy: -137.137920 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -452.238128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.126331 (E_RNA) where: Base-Base interactions energy: -315.195 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.001 local terms energy: -141.930017 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 4.888 (S_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: 76 Temperature: 1.150000 Total energy: -423.067575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.067575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.968164 (E_RNA) where: Base-Base interactions energy: -292.372 where: short stacking energy: -122.948 Base-Backbone interact. energy: -0.147 local terms energy: -141.449043 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -391.887708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.887708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.468200 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.795 local terms energy: -130.733712 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -339.962556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.962556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.728237 (E_RNA) where: Base-Base interactions energy: -236.233 where: short stacking energy: -104.156 Base-Backbone interact. energy: -0.372 local terms energy: -112.123164 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -308.855680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.302954 (E_RNA) where: Base-Base interactions energy: -207.598 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.837 local terms energy: -112.867752 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 12.447 (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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -282.167624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.167624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.532238 (E_RNA) where: Base-Base interactions energy: -207.763 where: short stacking energy: -100.787 Base-Backbone interact. energy: -1.161 local terms energy: -91.607745 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -2.818 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 18.365 (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: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -501.607102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.607102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.788759 (E_RNA) where: Base-Base interactions energy: -348.214 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.279 local terms energy: -160.296520 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -493.099983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.099983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.890222 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.280 local terms energy: -157.379774 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -472.735224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.735224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.368763 (E_RNA) where: Base-Base interactions energy: -332.280 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.592 local terms energy: -146.497429 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 6.634 (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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -457.407079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.407079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.788198 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.168 local terms energy: -149.819866 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -441.877693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.877693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.092988 (E_RNA) where: Base-Base interactions energy: -312.429 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.159 local terms energy: -142.504598 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 13.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -420.329387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.329387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.956282 (E_RNA) where: Base-Base interactions energy: -286.814 where: short stacking energy: -124.501 Base-Backbone interact. energy: 0.114 local terms energy: -142.256138 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -391.480286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.480286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.456565 (E_RNA) where: Base-Base interactions energy: -268.275 where: short stacking energy: -110.886 Base-Backbone interact. energy: -0.675 local terms energy: -132.506062 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -285.846800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.846800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.082708 (E_RNA) where: Base-Base interactions energy: -190.803 where: short stacking energy: -91.661 Base-Backbone interact. energy: 3.962 local terms energy: -116.241739 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 17.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -314.365164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.365164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.213335 (E_RNA) where: Base-Base interactions energy: -207.007 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.440 local terms energy: -121.766738 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 14.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -271.270909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.270909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.475925 (E_RNA) where: Base-Base interactions energy: -187.085 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.481 local terms energy: -112.909888 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 29.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -499.706854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.706854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561382 (E_RNA) where: Base-Base interactions energy: -348.628 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.617 local terms energy: -156.316104 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 5.855 (S_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: 78 Temperature: 0.950000 Total energy: -493.279189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.279189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.173666 (E_RNA) where: Base-Base interactions energy: -335.514 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.286 local terms energy: -163.373637 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 5.894 (S_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: 78 Temperature: 1.000000 Total energy: -486.344353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.344353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.438919 (E_RNA) where: Base-Base interactions energy: -335.666 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.412 local terms energy: -155.636819 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -471.635803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.635803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.013888 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.000 local terms energy: -152.258835 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 5.378 (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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -437.360325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.360325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.981429 (E_RNA) where: Base-Base interactions energy: -315.635 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.416 local terms energy: -132.930594 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -424.473588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.473588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.543546 (E_RNA) where: Base-Base interactions energy: -298.198 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.615 local terms energy: -132.355658 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -382.196857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.196857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.031705 (E_RNA) where: Base-Base interactions energy: -254.576 where: short stacking energy: -113.730 Base-Backbone interact. energy: -2.047 local terms energy: -133.409510 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -280.534251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.534251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.951308 (E_RNA) where: Base-Base interactions energy: -186.365 where: short stacking energy: -93.242 Base-Backbone interact. energy: -2.219 local terms energy: -106.368020 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 14.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -314.989856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.989856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.468566 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.258 local terms energy: -118.931549 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 16.479 (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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -276.664866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.185779 (E_RNA) where: Base-Base interactions energy: -187.778 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.191 local terms energy: -112.216131 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 23.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -487.426499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.426499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130079 (E_RNA) where: Base-Base interactions energy: -341.652 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.219 local terms energy: -152.507435 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -487.675162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.675162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238631 (E_RNA) where: Base-Base interactions energy: -326.355 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.216 local terms energy: -166.667528 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -480.954957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.954957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.263009 (E_RNA) where: Base-Base interactions energy: -331.964 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.001 local terms energy: -155.594846 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -459.367490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.367490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.340785 (E_RNA) where: Base-Base interactions energy: -317.582 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.011 local terms energy: -148.251437 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -439.319832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.319832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.739095 (E_RNA) where: Base-Base interactions energy: -309.942 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.001 local terms energy: -141.795246 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 12.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -427.684481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.684481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.704385 (E_RNA) where: Base-Base interactions energy: -287.807 where: short stacking energy: -125.151 Base-Backbone interact. energy: -0.042 local terms energy: -149.855706 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -381.140311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.140311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.312389 (E_RNA) where: Base-Base interactions energy: -244.552 where: short stacking energy: -100.335 Base-Backbone interact. energy: -0.215 local terms energy: -143.545258 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -325.958535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.958535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.856104 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -97.596 Base-Backbone interact. energy: -1.322 local terms energy: -108.831000 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -252.872348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.872348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.726120 (E_RNA) where: Base-Base interactions energy: -186.199 where: short stacking energy: -83.146 Base-Backbone interact. energy: 1.702 local terms energy: -90.901290 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 21.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -313.657382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.657382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.169175 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -95.424 Base-Backbone interact. energy: -0.820 local terms energy: -123.850690 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 13.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -496.474628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.474628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.508114 (E_RNA) where: Base-Base interactions energy: -342.247 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.239 local terms energy: -161.022399 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -47.571 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -480.195358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.195358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.934909 (E_RNA) where: Base-Base interactions energy: -329.325 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.486 local terms energy: -156.123634 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -466.678222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.678222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.989381 (E_RNA) where: Base-Base interactions energy: -317.881 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.282 local terms energy: -152.826315 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 4.311 (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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -467.215281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.215281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.796686 (E_RNA) where: Base-Base interactions energy: -321.260 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.577 local terms energy: -151.674401 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -435.411080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.411080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.326567 (E_RNA) where: Base-Base interactions energy: -305.582 where: short stacking energy: -135.696 Base-Backbone interact. energy: -1.952 local terms energy: -138.792569 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 10.915 (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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -439.641976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.641976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.057391 (E_RNA) where: Base-Base interactions energy: -311.297 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.001 local terms energy: -139.760140 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -373.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.098736 (E_RNA) where: Base-Base interactions energy: -263.984 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.485 local terms energy: -121.629213 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 12.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -326.439185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.439185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.308632 (E_RNA) where: Base-Base interactions energy: -212.929 where: short stacking energy: -104.398 Base-Backbone interact. energy: -0.059 local terms energy: -123.320896 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 9.869 (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: 80 Temperature: 1.300000 Total energy: -367.178414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.178414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.162698 (E_RNA) where: Base-Base interactions energy: -246.182 where: short stacking energy: -119.108 Base-Backbone interact. energy: 1.734 local terms energy: -129.715268 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -226.180936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.180936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.121811 (E_RNA) where: Base-Base interactions energy: -155.709 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.497 local terms energy: -91.933822 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 21.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -495.275688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.275688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.933206 (E_RNA) where: Base-Base interactions energy: -334.834 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.001 local terms energy: -166.099006 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -475.628449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.628449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.790629 (E_RNA) where: Base-Base interactions energy: -334.852 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.008 local terms energy: -146.930339 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 6.162 (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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -475.658817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.658817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.819148 (E_RNA) where: Base-Base interactions energy: -337.149 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.280 local terms energy: -145.390719 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -463.570638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.570638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032168 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -145.232 Base-Backbone interact. energy: 0.036 local terms energy: -151.752309 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 4.462 (S_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: 81 Temperature: 1.100000 Total energy: -436.769076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.074785 (E_RNA) where: Base-Base interactions energy: -303.957 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.519 local terms energy: -139.599172 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -438.559435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.559435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.280109 (E_RNA) where: Base-Base interactions energy: -304.263 where: short stacking energy: -130.373 Base-Backbone interact. energy: -0.010 local terms energy: -146.006384 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 11.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -371.825506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.825506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.943809 (E_RNA) where: Base-Base interactions energy: -261.505 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.926 local terms energy: -120.244764 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -360.881978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.949971 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.024 local terms energy: -121.541730 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -36.457 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -295.025864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.025864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.177787 (E_RNA) where: Base-Base interactions energy: -215.965 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.554 local terms energy: -97.658560 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 19.152 (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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -170.251013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.251013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.479422 (E_RNA) where: Base-Base interactions energy: -118.478 where: short stacking energy: -55.888 Base-Backbone interact. energy: 0.451 local terms energy: -77.452232 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -3.825 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 25.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -491.740906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.893014 (E_RNA) where: Base-Base interactions energy: -331.574 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.590 local terms energy: -165.728609 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -491.148807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.713300 (E_RNA) where: Base-Base interactions energy: -334.475 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.001 local terms energy: -163.879106 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -482.647729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.647729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116428 (E_RNA) where: Base-Base interactions energy: -337.506 where: short stacking energy: -141.559 Base-Backbone interact. energy: 0.499 local terms energy: -154.418570 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -462.717672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.717672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.987134 (E_RNA) where: Base-Base interactions energy: -313.644 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.001 local terms energy: -153.342114 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -46.712 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -445.491212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.491212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.793866 (E_RNA) where: Base-Base interactions energy: -309.114 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.126 local terms energy: -142.553236 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -430.127348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.127348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.837544 (E_RNA) where: Base-Base interactions energy: -303.205 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.000 local terms energy: -138.631977 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -378.041265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.041265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.525638 (E_RNA) where: Base-Base interactions energy: -254.616 where: short stacking energy: -104.923 Base-Backbone interact. energy: 1.386 local terms energy: -134.296350 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -37.239 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -352.867833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.867833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.660478 (E_RNA) where: Base-Base interactions energy: -239.364 where: short stacking energy: -98.082 Base-Backbone interact. energy: -0.651 local terms energy: -119.383426 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -269.235700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.235700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.040236 (E_RNA) where: Base-Base interactions energy: -175.739 where: short stacking energy: -73.943 Base-Backbone interact. energy: 5.845 local terms energy: -123.146209 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 23.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -181.042006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.042006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.144768 (E_RNA) where: Base-Base interactions energy: -126.058 where: short stacking energy: -56.441 Base-Backbone interact. energy: -0.158 local terms energy: -86.928428 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 32.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -497.447455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.447455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.131052 (E_RNA) where: Base-Base interactions energy: -352.538 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.126 local terms energy: -151.466568 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -485.445778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.445778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.838797 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -138.793 Base-Backbone interact. energy: -0.047 local terms energy: -157.510505 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -484.198367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.198367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.149324 (E_RNA) where: Base-Base interactions energy: -341.157 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.001 local terms energy: -148.991947 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 5.951 (S_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: 83 Temperature: 1.050000 Total energy: -464.509207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.509207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.036360 (E_RNA) where: Base-Base interactions energy: -323.820 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.000 local terms energy: -146.216188 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -452.490487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.490487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.323728 (E_RNA) where: Base-Base interactions energy: -326.275 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.011 local terms energy: -132.038275 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 5.833 (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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -436.430516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.430516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.988013 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.002 local terms energy: -140.172082 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 11.557 (S_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: 83 Temperature: 1.200000 Total energy: -415.024011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.024011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.376780 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.672 local terms energy: -123.505445 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -357.216621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.216621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.194547 (E_RNA) where: Base-Base interactions energy: -248.144 where: short stacking energy: -111.780 Base-Backbone interact. energy: -0.867 local terms energy: -118.183603 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -245.423055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.423055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.856802 (E_RNA) where: Base-Base interactions energy: -163.147 where: short stacking energy: -72.187 Base-Backbone interact. energy: 0.715 local terms energy: -105.424864 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 22.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -167.684487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.684487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.649611 (E_RNA) where: Base-Base interactions energy: -107.293 where: short stacking energy: -58.836 Base-Backbone interact. energy: -0.250 local terms energy: -93.106452 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 32.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -485.940776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.197286 (E_RNA) where: Base-Base interactions energy: -331.031 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.282 local terms energy: -161.137178 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -482.831916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.831916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.020069 (E_RNA) where: Base-Base interactions energy: -330.002 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.002 local terms energy: -159.016812 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -478.904473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.904473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194777 (E_RNA) where: Base-Base interactions energy: -328.220 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.001 local terms energy: -155.974048 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -468.316542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.316542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635290 (E_RNA) where: Base-Base interactions energy: -325.663 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.252 local terms energy: -148.720229 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 6.319 (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: 84 Temperature: 1.100000 Total energy: -454.897465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.897465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.910120 (E_RNA) where: Base-Base interactions energy: -322.012 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.492 local terms energy: -148.405508 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 16.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -460.204520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.204520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.127887 (E_RNA) where: Base-Base interactions energy: -318.245 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.538 local terms energy: -147.676773 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -442.131453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.131453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.957681 (E_RNA) where: Base-Base interactions energy: -307.208 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.698 local terms energy: -139.051727 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -341.048061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.048061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.525645 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.677 local terms energy: -119.718673 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 10.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -262.931955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.931955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.367943 (E_RNA) where: Base-Base interactions energy: -192.651 where: short stacking energy: -85.351 Base-Backbone interact. energy: -2.186 local terms energy: -92.530983 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 24.436 (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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -180.136315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.136315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.236269 (E_RNA) where: Base-Base interactions energy: -115.779 where: short stacking energy: -59.228 Base-Backbone interact. energy: -1.860 local terms energy: -89.596688 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 27.100 (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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -493.531665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.531665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.971672 (E_RNA) where: Base-Base interactions energy: -346.101 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.001 local terms energy: -154.421103 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -481.265008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.265008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.428211 (E_RNA) where: Base-Base interactions energy: -339.109 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.001 local terms energy: -146.317632 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -488.128822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.128822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.188386 (E_RNA) where: Base-Base interactions energy: -334.096 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.781 local terms energy: -158.453408 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -477.808031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.808031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.828592 (E_RNA) where: Base-Base interactions energy: -331.547 where: short stacking energy: -140.043 Base-Backbone interact. energy: -0.001 local terms energy: -153.212873 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -449.411001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.411001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.000037 (E_RNA) where: Base-Base interactions energy: -318.789 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.001 local terms energy: -140.210079 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -446.689870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.182972 (E_RNA) where: Base-Base interactions energy: -308.100 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.003 local terms energy: -143.486708 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 4.493 (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: 85 Temperature: 1.200000 Total energy: -427.399964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.399964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.849296 (E_RNA) where: Base-Base interactions energy: -295.826 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.012 local terms energy: -138.011253 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 6.449 (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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -360.942993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.942993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.624885 (E_RNA) where: Base-Base interactions energy: -249.368 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.843 local terms energy: -123.414132 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 12.682 (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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -264.573944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.573944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.799733 (E_RNA) where: Base-Base interactions energy: -195.411 where: short stacking energy: -77.966 Base-Backbone interact. energy: 1.864 local terms energy: -93.580593 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 22.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -181.524413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.524413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.965570 (E_RNA) where: Base-Base interactions energy: -109.638 where: short stacking energy: -61.034 Base-Backbone interact. energy: -0.764 local terms energy: -100.563274 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 29.441 (S_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: 86 Temperature: 0.900000 Total energy: -482.791351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.791351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214607 (E_RNA) where: Base-Base interactions energy: -330.251 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.015 local terms energy: -160.727656 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -488.103126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.103126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.719288 (E_RNA) where: Base-Base interactions energy: -339.340 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.001 local terms energy: -155.378347 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 6.616 (S_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: 86 Temperature: 1.000000 Total energy: -482.677067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.677067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.699321 (E_RNA) where: Base-Base interactions energy: -328.030 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.001 local terms energy: -159.790357 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -475.301113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.301113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.255501 (E_RNA) where: Base-Base interactions energy: -337.638 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.297 local terms energy: -144.319706 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 6.954 (S_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: 86 Temperature: 1.100000 Total energy: -458.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.303500 (E_RNA) where: Base-Base interactions energy: -325.825 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.576 local terms energy: -144.902347 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 12.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -441.017446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.017446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.818749 (E_RNA) where: Base-Base interactions energy: -305.357 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.621 local terms energy: -146.840455 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -442.369728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.369728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.457263 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -134.634 Base-Backbone interact. energy: -0.011 local terms energy: -134.592263 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -365.166520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.559030 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -99.981 Base-Backbone interact. energy: 0.227 local terms energy: -131.384313 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 8.393 (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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -242.270983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.270983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.157717 (E_RNA) where: Base-Base interactions energy: -181.236 where: short stacking energy: -71.452 Base-Backbone interact. energy: -0.542 local terms energy: -79.379421 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 18.887 (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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -195.605844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.605844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.800830 (E_RNA) where: Base-Base interactions energy: -110.750 where: short stacking energy: -65.296 Base-Backbone interact. energy: -0.365 local terms energy: -105.686373 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 21.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -489.364308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.364308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.431928 (E_RNA) where: Base-Base interactions energy: -338.205 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.007 local terms energy: -157.220904 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -488.726139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.420347 (E_RNA) where: Base-Base interactions energy: -337.818 where: short stacking energy: -144.074 Base-Backbone interact. energy: -1.108 local terms energy: -154.494818 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 4.694 (S_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: 87 Temperature: 1.000000 Total energy: -478.523034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.523034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.250753 (E_RNA) where: Base-Base interactions energy: -336.134 where: short stacking energy: -141.724 Base-Backbone interact. energy: -0.027 local terms energy: -148.090231 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -465.816985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.816985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.044588 (E_RNA) where: Base-Base interactions energy: -324.713 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.000 local terms energy: -151.331497 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 10.228 (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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -472.115383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.115383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.824896 (E_RNA) where: Base-Base interactions energy: -323.316 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.241 local terms energy: -154.267752 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 5.710 (S_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: 87 Temperature: 1.150000 Total energy: -444.697366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.697366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.319784 (E_RNA) where: Base-Base interactions energy: -306.234 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.489 local terms energy: -142.597208 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -44.767 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -433.037810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.184752 (E_RNA) where: Base-Base interactions energy: -295.452 where: short stacking energy: -127.103 Base-Backbone interact. energy: -0.193 local terms energy: -145.540286 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 8.147 (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: 87 Temperature: 1.250000 Total energy: -387.359286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.359286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.098160 (E_RNA) where: Base-Base interactions energy: -271.864 where: short stacking energy: -116.468 Base-Backbone interact. energy: 0.249 local terms energy: -124.482350 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 8.739 (S_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: 87 Temperature: 1.300000 Total energy: -240.394405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.394405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.831124 (E_RNA) where: Base-Base interactions energy: -158.507 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.433 local terms energy: -97.890816 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -236.343397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.343397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.389402 (E_RNA) where: Base-Base interactions energy: -165.650 where: short stacking energy: -59.664 Base-Backbone interact. energy: 2.820 local terms energy: -97.559648 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 24.046 (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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -495.973944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799822 (E_RNA) where: Base-Base interactions energy: -339.397 where: short stacking energy: -146.436 Base-Backbone interact. energy: 1.413 local terms energy: -163.815204 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -485.028824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.028824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.744832 (E_RNA) where: Base-Base interactions energy: -336.205 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.032 local terms energy: -154.507767 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 5.716 (S_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: 88 Temperature: 1.000000 Total energy: -476.182768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.182768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.357849 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.295 local terms energy: -151.116005 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -470.648586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.648586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.173463 (E_RNA) where: Base-Base interactions energy: -325.904 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.003 local terms energy: -151.266291 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -467.058730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.381766 (E_RNA) where: Base-Base interactions energy: -308.007 where: short stacking energy: -134.245 Base-Backbone interact. energy: -0.002 local terms energy: -164.372660 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.902 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: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -442.192956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.192956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.274781 (E_RNA) where: Base-Base interactions energy: -305.561 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.001 local terms energy: -140.712769 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -404.287052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.287052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.664241 (E_RNA) where: Base-Base interactions energy: -289.299 where: short stacking energy: -128.348 Base-Backbone interact. energy: -0.022 local terms energy: -123.342814 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 8.377 (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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -444.099628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.099628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.861352 (E_RNA) where: Base-Base interactions energy: -308.967 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.002 local terms energy: -140.891929 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -248.805753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.805753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.798551 (E_RNA) where: Base-Base interactions energy: -154.540 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.494 local terms energy: -114.441154 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 18.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -230.281866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.281866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.305021 (E_RNA) where: Base-Base interactions energy: -162.547 where: short stacking energy: -80.143 Base-Backbone interact. energy: -0.725 local terms energy: -91.033356 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 24.023 (S_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: 89 Temperature: 0.900000 Total energy: -496.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.336620 (E_RNA) where: Base-Base interactions energy: -336.219 where: short stacking energy: -144.696 Base-Backbone interact. energy: -1.387 local terms energy: -164.730499 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -484.346337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349893 (E_RNA) where: Base-Base interactions energy: -335.546 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.563 local terms energy: -155.240588 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -474.530268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.530268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.001774 (E_RNA) where: Base-Base interactions energy: -341.399 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.002 local terms energy: -144.600022 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -464.346478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.346478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302192 (E_RNA) where: Base-Base interactions energy: -316.170 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.150 local terms energy: -152.982232 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 4.956 (S_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: -468.226335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.226335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.114013 (E_RNA) where: Base-Base interactions energy: -318.913 where: short stacking energy: -134.427 Base-Backbone interact. energy: 0.053 local terms energy: -155.254063 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 5.888 (S_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: 89 Temperature: 1.150000 Total energy: -445.790600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.790600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.551297 (E_RNA) where: Base-Base interactions energy: -309.519 where: short stacking energy: -125.242 Base-Backbone interact. energy: -0.400 local terms energy: -141.631755 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -408.224323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.224323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.460706 (E_RNA) where: Base-Base interactions energy: -297.766 where: short stacking energy: -132.632 Base-Backbone interact. energy: -0.399 local terms energy: -120.295313 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 10.236 (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: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -438.109964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.109964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.476127 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -128.333 Base-Backbone interact. energy: -1.077 local terms energy: -147.997533 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -260.543318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.543318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.396178 (E_RNA) where: Base-Base interactions energy: -183.183 where: short stacking energy: -77.834 Base-Backbone interact. energy: -0.345 local terms energy: -95.624587 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 17.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -271.681369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.681369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.482014 (E_RNA) where: Base-Base interactions energy: -182.397 where: short stacking energy: -73.151 Base-Backbone interact. energy: -1.437 local terms energy: -107.647815 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 19.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -495.424484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.424484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222995 (E_RNA) where: Base-Base interactions energy: -350.498 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.216 local terms energy: -150.509000 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 5.799 (S_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: 90 Temperature: 0.950000 Total energy: -487.770438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.770438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.915721 (E_RNA) where: Base-Base interactions energy: -342.067 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.001 local terms energy: -151.847447 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -474.380963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.380963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.223482 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.004 local terms energy: -157.382684 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -472.686254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.912969 (E_RNA) where: Base-Base interactions energy: -333.024 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.001 local terms energy: -151.888083 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 12.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -465.155702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.155702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.563463 (E_RNA) where: Base-Base interactions energy: -333.135 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.180 local terms energy: -138.247855 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -456.242758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.242758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.303329 (E_RNA) where: Base-Base interactions energy: -313.561 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.412 local terms energy: -147.329961 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -440.648646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.648646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.870762 (E_RNA) where: Base-Base interactions energy: -304.089 where: short stacking energy: -138.121 Base-Backbone interact. energy: -0.022 local terms energy: -141.759192 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -374.719788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.259045 (E_RNA) where: Base-Base interactions energy: -270.176 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.394 local terms energy: -115.689262 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -291.220566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.220566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.986138 (E_RNA) where: Base-Base interactions energy: -194.146 where: short stacking energy: -100.632 Base-Backbone interact. energy: -0.435 local terms energy: -118.708006 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 20.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -245.117028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.117028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.917821 (E_RNA) where: Base-Base interactions energy: -177.928 where: short stacking energy: -71.662 Base-Backbone interact. energy: 1.088 local terms energy: -95.077529 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 26.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -490.127296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.687549 (E_RNA) where: Base-Base interactions energy: -327.622 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.457 local terms energy: -168.607702 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 6.560 (S_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: 91 Temperature: 0.950000 Total energy: -490.524237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.524237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.828378 (E_RNA) where: Base-Base interactions energy: -344.557 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.004 local terms energy: -152.267134 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -476.746673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.746673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.151697 (E_RNA) where: Base-Base interactions energy: -335.459 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.519 local terms energy: -147.173545 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -472.349329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.349329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.035257 (E_RNA) where: Base-Base interactions energy: -330.037 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.098 local terms energy: -147.900213 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 5.686 (S_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: 91 Temperature: 1.100000 Total energy: -458.537188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187484 (E_RNA) where: Base-Base interactions energy: -332.595 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.005 local terms energy: -138.587180 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 12.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -457.686119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.686119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.269317 (E_RNA) where: Base-Base interactions energy: -312.725 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.009 local terms energy: -149.534737 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -424.405367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.405367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.319031 (E_RNA) where: Base-Base interactions energy: -299.930 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.040 local terms energy: -129.348969 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 4.914 (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: 91 Temperature: 1.250000 Total energy: -347.921277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.921277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324253 (E_RNA) where: Base-Base interactions energy: -229.611 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.004 local terms energy: -127.709378 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 9.403 (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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -313.019025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.019025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.909530 (E_RNA) where: Base-Base interactions energy: -212.030 where: short stacking energy: -94.790 Base-Backbone interact. energy: -0.031 local terms energy: -111.847593 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 10.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -229.154505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.154505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.218220 (E_RNA) where: Base-Base interactions energy: -141.478 where: short stacking energy: -62.452 Base-Backbone interact. energy: -1.441 local terms energy: -106.299533 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 20.064 (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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -498.057349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.057349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.103267 (E_RNA) where: Base-Base interactions energy: -337.802 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.495 local terms energy: -166.806989 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -491.376718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.376718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972841 (E_RNA) where: Base-Base interactions energy: -331.922 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.006 local terms energy: -163.044741 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.167 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -480.534022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.137915 (E_RNA) where: Base-Base interactions energy: -337.503 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.004 local terms energy: -149.630293 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 6.604 (S_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: -467.292085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.292085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.951061 (E_RNA) where: Base-Base interactions energy: -322.265 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.400 local terms energy: -150.285356 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -457.611002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.611002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.417770 (E_RNA) where: Base-Base interactions energy: -322.774 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.000 local terms energy: -145.829912 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -454.202195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.202195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.657116 (E_RNA) where: Base-Base interactions energy: -317.357 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.166 local terms energy: -141.133509 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -440.607109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.607109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.348147 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -124.121 Base-Backbone interact. energy: -0.654 local terms energy: -147.913212 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -46.717 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -363.880322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.880322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.481682 (E_RNA) where: Base-Base interactions energy: -255.427 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.760 local terms energy: -118.295025 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 10.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -315.403068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.403068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.455077 (E_RNA) where: Base-Base interactions energy: -221.623 where: short stacking energy: -93.479 Base-Backbone interact. energy: -0.872 local terms energy: -101.960533 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -225.952434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.952434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.724643 (E_RNA) where: Base-Base interactions energy: -149.295 where: short stacking energy: -74.925 Base-Backbone interact. energy: -0.436 local terms energy: -99.994285 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 23.772 (S_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: 93 Temperature: 0.900000 Total energy: -486.065407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698127 (E_RNA) where: Base-Base interactions energy: -341.061 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.000 local terms energy: -150.985236 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -480.945953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.945953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.805871 (E_RNA) where: Base-Base interactions energy: -336.419 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.157 local terms energy: -149.699230 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -465.682975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.682975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964472 (E_RNA) where: Base-Base interactions energy: -326.014 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.009 local terms energy: -144.941504 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 5.281 (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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -467.779860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.779860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.862251 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.148 local terms energy: -145.576875 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 12.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -464.577938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.577938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.014276 (E_RNA) where: Base-Base interactions energy: -330.014 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.168 local terms energy: -139.832253 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -439.052183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.052183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765660 (E_RNA) where: Base-Base interactions energy: -310.281 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.393 local terms energy: -133.092025 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 4.713 (S_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: 93 Temperature: 1.200000 Total energy: -421.721176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.721176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.246242 (E_RNA) where: Base-Base interactions energy: -283.085 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.394 local terms energy: -142.767183 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -386.782241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.782241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.411160 (E_RNA) where: Base-Base interactions energy: -275.160 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.015 local terms energy: -116.237070 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -35.502 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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -349.830551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.830551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.587997 (E_RNA) where: Base-Base interactions energy: -239.478 where: short stacking energy: -101.868 Base-Backbone interact. energy: 0.626 local terms energy: -123.735491 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 12.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -257.598411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.598411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.409478 (E_RNA) where: Base-Base interactions energy: -172.594 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.648 local terms energy: -112.440640 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 26.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -489.327859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.327859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231698 (E_RNA) where: Base-Base interactions energy: -337.423 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.006 local terms energy: -157.802994 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -480.082537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.082537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.085334 (E_RNA) where: Base-Base interactions energy: -328.656 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.004 local terms energy: -156.425348 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -480.696591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.590790 (E_RNA) where: Base-Base interactions energy: -340.466 where: short stacking energy: -142.439 Base-Backbone interact. energy: -0.006 local terms energy: -146.118068 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 5.894 (S_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: 94 Temperature: 1.050000 Total energy: -459.856285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.856285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.691085 (E_RNA) where: Base-Base interactions energy: -313.994 where: short stacking energy: -147.050 Base-Backbone interact. energy: -1.052 local terms energy: -157.689433 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 12.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -465.906451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.906451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.109868 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.014 local terms energy: -151.030308 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 5.203 (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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -465.603485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.603485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.109014 (E_RNA) where: Base-Base interactions energy: -316.829 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.012 local terms energy: -154.267686 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -452.640933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.640933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.199190 (E_RNA) where: Base-Base interactions energy: -312.714 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.218 local terms energy: -146.266363 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 6.558 (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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -384.139969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.139969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.807724 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -117.666 Base-Backbone interact. energy: -0.004 local terms energy: -132.736862 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -270.885399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.885399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.994363 (E_RNA) where: Base-Base interactions energy: -191.043 where: short stacking energy: -88.215 Base-Backbone interact. energy: 0.252 local terms energy: -99.324755 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 19.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -344.670557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.670557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.914111 (E_RNA) where: Base-Base interactions energy: -239.555 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.258 local terms energy: -120.100731 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 15.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -490.584927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.584927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.494367 (E_RNA) where: Base-Base interactions energy: -337.920 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.578 local terms energy: -158.996109 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -485.911376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.911376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450473 (E_RNA) where: Base-Base interactions energy: -339.557 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.413 local terms energy: -150.480687 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -484.897882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.897882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.699376 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.003 local terms energy: -168.172052 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -467.660227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.918770 (E_RNA) where: Base-Base interactions energy: -319.032 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.450 local terms energy: -154.436745 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 6.259 (S_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: 95 Temperature: 1.100000 Total energy: -457.960457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.960457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.632096 (E_RNA) where: Base-Base interactions energy: -325.627 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.001 local terms energy: -144.004091 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 11.672 (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: 95 Temperature: 1.150000 Total energy: -452.022518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.022518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.133279 (E_RNA) where: Base-Base interactions energy: -314.908 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.042 local terms energy: -142.183994 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 5.111 (S_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: 95 Temperature: 1.200000 Total energy: -455.719593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.719593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.942420 (E_RNA) where: Base-Base interactions energy: -319.889 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.301 local terms energy: -141.751702 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -393.736509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.093856 (E_RNA) where: Base-Base interactions energy: -278.308 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.042 local terms energy: -122.744428 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -290.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.015063 (E_RNA) where: Base-Base interactions energy: -201.543 where: short stacking energy: -89.187 Base-Backbone interact. energy: -0.620 local terms energy: -107.930180 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 17.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -370.725445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.725445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.956620 (E_RNA) where: Base-Base interactions energy: -271.738 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.723 local terms energy: -109.495379 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 11.231 (S_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: 96 Temperature: 0.900000 Total energy: -487.870268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.870268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.171008 (E_RNA) where: Base-Base interactions energy: -337.387 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.006 local terms energy: -155.778017 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -486.798492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.798492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.057053 (E_RNA) where: Base-Base interactions energy: -332.597 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.877 local terms energy: -159.230011 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -481.807605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.500294 (E_RNA) where: Base-Base interactions energy: -343.551 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.003 local terms energy: -146.059912 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -477.407860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.407860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.490937 (E_RNA) where: Base-Base interactions energy: -327.237 where: short stacking energy: -137.773 Base-Backbone interact. energy: 1.581 local terms energy: -156.834810 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -455.877567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.877567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.615537 (E_RNA) where: Base-Base interactions energy: -317.173 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.000 local terms energy: -149.442434 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 10.738 (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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -438.713045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.713045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.638617 (E_RNA) where: Base-Base interactions energy: -318.292 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.931 local terms energy: -124.415204 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -450.521018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.521018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.286571 (E_RNA) where: Base-Base interactions energy: -305.492 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.025 local terms energy: -150.769132 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -393.694605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.694605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.052813 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.014 local terms energy: -142.325812 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -371.776529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.776529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.736858 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -108.914 Base-Backbone interact. energy: -1.308 local terms energy: -120.986812 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 10.960 (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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -329.145057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.145057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.027816 (E_RNA) where: Base-Base interactions energy: -232.929 where: short stacking energy: -106.473 Base-Backbone interact. energy: -0.009 local terms energy: -113.171099 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 16.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -475.089379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.089379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.472961 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.291 local terms energy: -145.440159 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -485.977856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.495077 (E_RNA) where: Base-Base interactions energy: -327.141 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.002 local terms energy: -164.352523 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -475.236373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.230947 (E_RNA) where: Base-Base interactions energy: -331.690 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.149 local terms energy: -150.418300 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -473.298367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.298367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.880252 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.417 local terms energy: -155.721557 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -445.433045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.433045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077174 (E_RNA) where: Base-Base interactions energy: -317.869 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.834 local terms energy: -141.167116 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 13.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -437.609018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.609018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.786928 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.157 local terms energy: -134.547250 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -434.858348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.858348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.671405 (E_RNA) where: Base-Base interactions energy: -312.439 where: short stacking energy: -137.743 Base-Backbone interact. energy: -0.001 local terms energy: -127.231860 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -45.485 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -381.669131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.669131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772838 (E_RNA) where: Base-Base interactions energy: -259.579 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.019 local terms energy: -129.175373 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -372.037651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.037651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.791555 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.048 local terms energy: -124.932950 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -331.737408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.737408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.372259 (E_RNA) where: Base-Base interactions energy: -233.081 where: short stacking energy: -110.175 Base-Backbone interact. energy: -0.017 local terms energy: -114.516549 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 14.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -483.025226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.025226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.884247 (E_RNA) where: Base-Base interactions energy: -332.142 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.054 local terms energy: -159.251778 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -472.001031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.222950 (E_RNA) where: Base-Base interactions energy: -329.110 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.001 local terms energy: -149.112023 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 6.222 (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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -476.142976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.142976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646154 (E_RNA) where: Base-Base interactions energy: -331.922 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.000 local terms energy: -150.135966 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -469.077646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.077646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.852100 (E_RNA) where: Base-Base interactions energy: -325.431 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.016 local terms energy: -149.680594 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -448.006377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.006377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.770305 (E_RNA) where: Base-Base interactions energy: -308.632 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.021 local terms energy: -143.117047 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -444.209025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.209025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.959830 (E_RNA) where: Base-Base interactions energy: -308.049 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.218 local terms energy: -147.693045 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 11.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -439.264553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.774473 (E_RNA) where: Base-Base interactions energy: -307.088 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.001 local terms energy: -138.685385 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 6.510 (S_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: 98 Temperature: 1.250000 Total energy: -389.083041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.083041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.521737 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -114.055 Base-Backbone interact. energy: -1.254 local terms energy: -125.873671 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -367.304925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.304925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.191664 (E_RNA) where: Base-Base interactions energy: -258.923 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.051 local terms energy: -125.217967 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 16.887 (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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -284.606864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.606864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789685 (E_RNA) where: Base-Base interactions energy: -197.155 where: short stacking energy: -89.764 Base-Backbone interact. energy: -0.456 local terms energy: -100.831151 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 13.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -479.203441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.203441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438088 (E_RNA) where: Base-Base interactions energy: -326.309 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.002 local terms energy: -157.127348 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -47.786 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -485.001431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.001431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.911835 (E_RNA) where: Base-Base interactions energy: -335.005 where: short stacking energy: -148.314 Base-Backbone interact. energy: -0.005 local terms energy: -155.932052 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -471.116932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.205205 (E_RNA) where: Base-Base interactions energy: -330.361 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.026 local terms energy: -145.818721 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -45.172 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -458.666503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.666503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.889941 (E_RNA) where: Base-Base interactions energy: -316.439 where: short stacking energy: -138.110 Base-Backbone interact. energy: 0.012 local terms energy: -146.462740 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -459.061297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.061297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.170820 (E_RNA) where: Base-Base interactions energy: -309.570 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.000 local terms energy: -156.362035 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -436.074565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.074565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858530 (E_RNA) where: Base-Base interactions energy: -295.981 where: short stacking energy: -134.729 Base-Backbone interact. energy: 2.012 local terms energy: -147.889691 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 5.784 (S_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: -437.786493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.786493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.595439 (E_RNA) where: Base-Base interactions energy: -309.415 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.000 local terms energy: -141.278515 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 12.809 (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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -374.249464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.249464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.343025 (E_RNA) where: Base-Base interactions energy: -254.380 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.594 local terms energy: -127.369130 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -362.111939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.111939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006748 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -119.255 Base-Backbone interact. energy: -0.753 local terms energy: -119.081493 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 15.895 (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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -301.103431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.103431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.557181 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.181 local terms energy: -110.380194 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 19.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -489.017617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.017617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316556 (E_RNA) where: Base-Base interactions energy: -339.554 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.012 local terms energy: -156.911366 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -484.764639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.764639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982148 (E_RNA) where: Base-Base interactions energy: -333.127 where: short stacking energy: -134.792 Base-Backbone interact. energy: 0.740 local terms energy: -158.594398 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -475.329133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.329133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.822204 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.010 local terms energy: -143.863227 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -456.007710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.007710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.082181 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.008 local terms energy: -136.272128 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -466.591972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.591972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.568170 (E_RNA) where: Base-Base interactions energy: -327.218 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.001 local terms energy: -145.349698 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -451.615576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.615576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103595 (E_RNA) where: Base-Base interactions energy: -318.529 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.000 local terms energy: -142.772121 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -442.901162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.901162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.979812 (E_RNA) where: Base-Base interactions energy: -316.536 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.993 local terms energy: -138.450310 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 13.079 (S_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: 100 Temperature: 1.250000 Total energy: -367.548702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.548702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.915836 (E_RNA) where: Base-Base interactions energy: -256.150 where: short stacking energy: -109.775 Base-Backbone interact. energy: -0.633 local terms energy: -121.132973 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 10.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -299.228867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.228867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.089115 (E_RNA) where: Base-Base interactions energy: -214.276 where: short stacking energy: -91.818 Base-Backbone interact. energy: -0.349 local terms energy: -99.464728 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 14.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -328.904734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.904734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.932244 (E_RNA) where: Base-Base interactions energy: -237.333 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.927 local terms energy: -102.918848 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -483.245266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.245266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.544198 (E_RNA) where: Base-Base interactions energy: -340.054 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.225 local terms energy: -149.264764 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -481.704207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.704207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.196969 (E_RNA) where: Base-Base interactions energy: -330.153 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.004 local terms energy: -157.039438 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -467.667027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.667027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.755591 (E_RNA) where: Base-Base interactions energy: -321.882 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.508 local terms energy: -150.366374 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -472.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.527271 (E_RNA) where: Base-Base interactions energy: -324.072 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.503 local terms energy: -151.952082 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 4.150 (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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -439.488975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.488975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.954310 (E_RNA) where: Base-Base interactions energy: -307.417 where: short stacking energy: -133.838 Base-Backbone interact. energy: 0.351 local terms energy: -136.888783 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -442.088486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.088486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.683793 (E_RNA) where: Base-Base interactions energy: -308.447 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.303 local terms energy: -141.420601 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -436.877568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.877568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.071678 (E_RNA) where: Base-Base interactions energy: -310.846 where: short stacking energy: -129.059 Base-Backbone interact. energy: -0.001 local terms energy: -138.225117 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 12.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -339.896750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.896750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.993105 (E_RNA) where: Base-Base interactions energy: -225.849 where: short stacking energy: -104.082 Base-Backbone interact. energy: -1.098 local terms energy: -124.045769 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 11.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -333.442868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.442868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.133418 (E_RNA) where: Base-Base interactions energy: -227.172 where: short stacking energy: -101.426 Base-Backbone interact. energy: -0.118 local terms energy: -120.843809 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 14.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -314.968507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.968507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.558879 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -94.173 Base-Backbone interact. energy: -1.100 local terms energy: -104.882993 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 12.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -480.160239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.160239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.797680 (E_RNA) where: Base-Base interactions energy: -334.194 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.595 local terms energy: -151.009408 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -488.313000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.313000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.184587 (E_RNA) where: Base-Base interactions energy: -335.170 where: short stacking energy: -135.643 Base-Backbone interact. energy: 0.816 local terms energy: -159.829871 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -483.795989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.795989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.194521 (E_RNA) where: Base-Base interactions energy: -331.289 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.000 local terms energy: -157.904589 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -456.343446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.343446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.007775 (E_RNA) where: Base-Base interactions energy: -317.199 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.006 local terms energy: -144.719495 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -446.098964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.098964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.021325 (E_RNA) where: Base-Base interactions energy: -302.391 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.565 local terms energy: -149.065242 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 5.922 (S_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: -429.102084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.102084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.214567 (E_RNA) where: Base-Base interactions energy: -291.041 where: short stacking energy: -127.949 Base-Backbone interact. energy: -2.122 local terms energy: -144.050939 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 8.112 (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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -437.330595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.330595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.575759 (E_RNA) where: Base-Base interactions energy: -310.467 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.000 local terms energy: -138.108183 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 11.245 (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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -373.739300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.739300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.758922 (E_RNA) where: Base-Base interactions energy: -266.457 where: short stacking energy: -113.223 Base-Backbone interact. energy: -1.123 local terms energy: -117.178807 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 11.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -318.550843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.550843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.346996 (E_RNA) where: Base-Base interactions energy: -212.049 where: short stacking energy: -103.895 Base-Backbone interact. energy: -0.719 local terms energy: -121.579455 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 15.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -273.748382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.748382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.912064 (E_RNA) where: Base-Base interactions energy: -192.786 where: short stacking energy: -84.095 Base-Backbone interact. energy: -2.297 local terms energy: -97.828831 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 19.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -486.706368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.706368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511454 (E_RNA) where: Base-Base interactions energy: -341.822 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.239 local terms energy: -149.450965 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 4.805 (S_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: 103 Temperature: 0.950000 Total energy: -484.018599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.092083 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.150 local terms energy: -153.627765 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -470.370240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.925496 (E_RNA) where: Base-Base interactions energy: -327.512 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.003 local terms energy: -148.410335 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -458.220630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.220630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.081734 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.285 local terms energy: -139.858605 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -452.320150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.320150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.383701 (E_RNA) where: Base-Base interactions energy: -316.225 where: short stacking energy: -130.462 Base-Backbone interact. energy: -0.002 local terms energy: -142.222859 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -440.951709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.951709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.069500 (E_RNA) where: Base-Base interactions energy: -313.145 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.385 local terms energy: -138.539089 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 11.118 (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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -403.153898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.341235 (E_RNA) where: Base-Base interactions energy: -287.412 where: short stacking energy: -120.065 Base-Backbone interact. energy: -1.278 local terms energy: -125.651463 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -364.251775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.251775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.889361 (E_RNA) where: Base-Base interactions energy: -250.819 where: short stacking energy: -107.968 Base-Backbone interact. energy: 0.231 local terms energy: -123.301535 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 9.638 (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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -353.975502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.975502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.495527 (E_RNA) where: Base-Base interactions energy: -248.317 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.606 local terms energy: -110.572431 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -1.960 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 5.520 (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: 103 Temperature: 1.350000 Total energy: -285.947349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.947349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.170479 (E_RNA) where: Base-Base interactions energy: -213.600 where: short stacking energy: -90.414 Base-Backbone interact. energy: 0.528 local terms energy: -93.098460 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 20.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -491.308529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.308529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452601 (E_RNA) where: Base-Base interactions energy: -334.015 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.000 local terms energy: -163.437699 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -481.031397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.031397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.344297 (E_RNA) where: Base-Base interactions energy: -323.665 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.216 local terms energy: -162.463313 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -478.513015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.513015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.801506 (E_RNA) where: Base-Base interactions energy: -338.021 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.158 local terms energy: -144.622135 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -468.059805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.059805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123834 (E_RNA) where: Base-Base interactions energy: -330.641 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.775 local terms energy: -143.707144 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -448.490779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.490779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.261107 (E_RNA) where: Base-Base interactions energy: -313.097 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.088 local terms energy: -145.075697 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 9.770 (S_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: -420.765008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.765008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.123074 (E_RNA) where: Base-Base interactions energy: -304.053 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.005 local terms energy: -125.561015 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -426.883869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.883869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.492101 (E_RNA) where: Base-Base interactions energy: -298.592 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.339 local terms energy: -140.560743 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 12.608 (S_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: 104 Temperature: 1.250000 Total energy: -341.153180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.153180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.837563 (E_RNA) where: Base-Base interactions energy: -243.611 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.462 local terms energy: -116.764843 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 19.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -356.757338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.757338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.456798 (E_RNA) where: Base-Base interactions energy: -236.923 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.012 local terms energy: -126.522206 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -297.793182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.793182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700386 (E_RNA) where: Base-Base interactions energy: -211.661 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.231 local terms energy: -105.808525 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 19.907 (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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -492.122503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.820490 (E_RNA) where: Base-Base interactions energy: -348.157 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.016 local terms energy: -149.741370 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 5.698 (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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -474.103469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.103469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748360 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.014 local terms energy: -149.902506 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -474.544659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.544659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.539946 (E_RNA) where: Base-Base interactions energy: -331.506 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.001 local terms energy: -147.033493 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -460.530367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.530367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.601390 (E_RNA) where: Base-Base interactions energy: -315.759 where: short stacking energy: -143.892 Base-Backbone interact. energy: 0.214 local terms energy: -153.056453 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -459.754378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.600475 (E_RNA) where: Base-Base interactions energy: -320.217 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.829 local terms energy: -144.554687 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 5.846 (S_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: 105 Temperature: 1.150000 Total energy: -450.407508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.407508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.595196 (E_RNA) where: Base-Base interactions energy: -320.055 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.168 local terms energy: -142.371472 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 12.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -418.382595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.382595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.797138 (E_RNA) where: Base-Base interactions energy: -302.281 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.171 local terms energy: -124.345082 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -355.170561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.170561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.205247 (E_RNA) where: Base-Base interactions energy: -244.112 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.027 local terms energy: -128.167482 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 17.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -314.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.364480 (E_RNA) where: Base-Base interactions energy: -214.595 where: short stacking energy: -97.608 Base-Backbone interact. energy: -0.610 local terms energy: -115.150394 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 12.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -312.088090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.088090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.695625 (E_RNA) where: Base-Base interactions energy: -204.663 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.494 local terms energy: -122.538479 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 15.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -495.977232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.977232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379761 (E_RNA) where: Base-Base interactions energy: -338.883 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.004 local terms energy: -162.492619 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.783 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -476.152542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.888816 (E_RNA) where: Base-Base interactions energy: -327.819 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.612 local terms energy: -153.457800 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -471.721148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.721148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997076 (E_RNA) where: Base-Base interactions energy: -319.040 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.488 local terms energy: -157.469043 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 5.276 (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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -461.391008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.391008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.381434 (E_RNA) where: Base-Base interactions energy: -323.385 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.711 local terms energy: -143.708249 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -457.865960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.865960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908951 (E_RNA) where: Base-Base interactions energy: -320.864 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.075 local terms energy: -148.969988 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -449.346456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.346456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.392743 (E_RNA) where: Base-Base interactions energy: -302.895 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.006 local terms energy: -152.491682 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -421.172104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.172104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.334716 (E_RNA) where: Base-Base interactions energy: -283.819 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.394 local terms energy: -147.121582 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -345.142956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.142956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.266647 (E_RNA) where: Base-Base interactions energy: -236.073 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.226 local terms energy: -125.998904 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 16.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -374.776595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.776595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.029487 (E_RNA) where: Base-Base interactions energy: -261.644 where: short stacking energy: -99.425 Base-Backbone interact. energy: -1.562 local terms energy: -124.692360 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 12.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -332.580424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.580424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.060664 (E_RNA) where: Base-Base interactions energy: -239.190 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.036 local terms energy: -103.835159 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 10.480 (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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -498.646594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.646594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266671 (E_RNA) where: Base-Base interactions energy: -338.125 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.001 local terms energy: -167.140671 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -479.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.977736 (E_RNA) where: Base-Base interactions energy: -327.896 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.835 local terms energy: -156.246469 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -481.345021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.345021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.865603 (E_RNA) where: Base-Base interactions energy: -333.782 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.149 local terms energy: -154.934932 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 7.521 (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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -472.130671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.130671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054208 (E_RNA) where: Base-Base interactions energy: -323.309 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.206 local terms energy: -155.538984 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 6.924 (S_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: 107 Temperature: 1.100000 Total energy: -453.771288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.771288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.912684 (E_RNA) where: Base-Base interactions energy: -320.953 where: short stacking energy: -134.614 Base-Backbone interact. energy: -0.092 local terms energy: -144.867310 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 12.141 (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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -433.305174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.305174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.549590 (E_RNA) where: Base-Base interactions energy: -298.498 where: short stacking energy: -127.009 Base-Backbone interact. energy: -0.003 local terms energy: -144.048608 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 9.244 (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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -451.819731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.819731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.343635 (E_RNA) where: Base-Base interactions energy: -309.904 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.001 local terms energy: -147.438504 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -373.313682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.313682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.581414 (E_RNA) where: Base-Base interactions energy: -255.115 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.303 local terms energy: -125.162576 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 7.268 (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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -332.608707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.608707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.367995 (E_RNA) where: Base-Base interactions energy: -234.144 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.752 local terms energy: -110.471886 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 12.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -331.688444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.688444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.095430 (E_RNA) where: Base-Base interactions energy: -228.342 where: short stacking energy: -103.771 Base-Backbone interact. energy: -0.322 local terms energy: -118.431245 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 15.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -487.948882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.948882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.522198 (E_RNA) where: Base-Base interactions energy: -332.825 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.000 local terms energy: -159.696729 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -481.980829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.980829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008248 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.945 local terms energy: -153.943101 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 7.027 (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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -482.138655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.138655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.893197 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -136.221 Base-Backbone interact. energy: -0.002 local terms energy: -157.471804 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -469.501033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.501033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992860 (E_RNA) where: Base-Base interactions energy: -330.499 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.322 local terms energy: -145.899464 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -450.965751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.965751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.522996 (E_RNA) where: Base-Base interactions energy: -313.304 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.287 local terms energy: -145.931372 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 8.557 (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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -436.761843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.761843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.470837 (E_RNA) where: Base-Base interactions energy: -300.293 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.122 local terms energy: -146.055439 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 9.709 (S_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: 108 Temperature: 1.200000 Total energy: -447.522889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.522889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.752300 (E_RNA) where: Base-Base interactions energy: -313.420 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.007 local terms energy: -140.325228 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -360.108674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.108674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.032858 (E_RNA) where: Base-Base interactions energy: -245.851 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.385 local terms energy: -123.460817 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 8.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -347.799787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.799787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.539299 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -108.891 Base-Backbone interact. energy: 1.400 local terms energy: -106.341900 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 11.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -324.655316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.655316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.010841 (E_RNA) where: Base-Base interactions energy: -226.562 where: short stacking energy: -97.856 Base-Backbone interact. energy: -1.520 local terms energy: -107.928654 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 11.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -490.509446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.064666 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.047 local terms energy: -163.178828 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -483.007142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.007142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.822365 (E_RNA) where: Base-Base interactions energy: -345.234 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.280 local terms energy: -142.309033 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 4.815 (S_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: 109 Temperature: 1.000000 Total energy: -471.690951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.690951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.685093 (E_RNA) where: Base-Base interactions energy: -337.670 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.004 local terms energy: -140.010927 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -446.053107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.053107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.446326 (E_RNA) where: Base-Base interactions energy: -316.152 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.658 local terms energy: -137.637245 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -467.847920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.847920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.733705 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -138.480 Base-Backbone interact. energy: -0.000 local terms energy: -156.326953 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -442.021850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.021850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.735704 (E_RNA) where: Base-Base interactions energy: -317.216 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.577 local terms energy: -135.942666 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 11.714 (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: 109 Temperature: 1.200000 Total energy: -431.742146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.742146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.962498 (E_RNA) where: Base-Base interactions energy: -294.784 where: short stacking energy: -127.128 Base-Backbone interact. energy: -0.229 local terms energy: -142.950246 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -362.380260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.380260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.356597 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.756 local terms energy: -130.589068 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 11.976 (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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -384.601548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.557832 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.109 local terms energy: -117.664312 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -316.631933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.631933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.466347 (E_RNA) where: Base-Base interactions energy: -212.608 where: short stacking energy: -100.550 Base-Backbone interact. energy: -0.315 local terms energy: -117.543093 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 13.834 (S_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: 110 Temperature: 0.900000 Total energy: -489.707072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.707072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.526590 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.000 local terms energy: -160.581264 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -488.859096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.859096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.025095 (E_RNA) where: Base-Base interactions energy: -343.149 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.009 local terms energy: -150.867305 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 5.166 (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: 110 Temperature: 1.000000 Total energy: -476.991064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.991064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.164184 (E_RNA) where: Base-Base interactions energy: -321.187 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.172 local terms energy: -161.805250 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -450.981341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.981341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.734028 (E_RNA) where: Base-Base interactions energy: -311.700 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.044 local terms energy: -149.990456 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 10.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -460.139503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.139503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.870559 (E_RNA) where: Base-Base interactions energy: -317.643 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.042 local terms energy: -153.184847 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -467.725224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.725224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.422915 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.002 local terms energy: -155.278127 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -362.497260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.497260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.855839 (E_RNA) where: Base-Base interactions energy: -255.644 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.860 local terms energy: -124.585349 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 18.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -393.029877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599379 (E_RNA) where: Base-Base interactions energy: -272.805 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.148 local terms energy: -128.851195 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -357.033841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.033841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.685844 (E_RNA) where: Base-Base interactions energy: -244.282 where: short stacking energy: -111.012 Base-Backbone interact. energy: 0.143 local terms energy: -120.547555 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -338.070773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.070773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.847465 (E_RNA) where: Base-Base interactions energy: -234.677 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.107 local terms energy: -113.063897 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -490.298694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.298694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.679629 (E_RNA) where: Base-Base interactions energy: -341.165 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.412 local terms energy: -154.103020 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -479.712838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.712838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.356855 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -141.464 Base-Backbone interact. energy: -1.080 local terms energy: -147.338413 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -468.082517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.082517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.500934 (E_RNA) where: Base-Base interactions energy: -322.460 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.585 local terms energy: -151.455137 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -455.340937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.340937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679005 (E_RNA) where: Base-Base interactions energy: -326.547 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.001 local terms energy: -140.131159 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -452.651997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.651997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.492779 (E_RNA) where: Base-Base interactions energy: -316.623 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.296 local terms energy: -142.574584 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 6.841 (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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -451.917675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.917675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.784792 (E_RNA) where: Base-Base interactions energy: -311.806 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.012 local terms energy: -146.966852 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -362.389063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.389063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.638713 (E_RNA) where: Base-Base interactions energy: -247.374 where: short stacking energy: -118.055 Base-Backbone interact. energy: 0.665 local terms energy: -133.571485 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -399.911584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.911584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.195591 (E_RNA) where: Base-Base interactions energy: -280.425 where: short stacking energy: -128.860 Base-Backbone interact. energy: -0.015 local terms energy: -125.755073 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -388.928729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.928729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.556135 (E_RNA) where: Base-Base interactions energy: -261.367 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.744 local terms energy: -135.887051 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -306.951321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.951321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.461863 (E_RNA) where: Base-Base interactions energy: -215.759 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.033 local terms energy: -106.669731 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 15.511 (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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -488.035838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798305 (E_RNA) where: Base-Base interactions energy: -336.061 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.412 local terms energy: -156.325577 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -485.750924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.750924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409660 (E_RNA) where: Base-Base interactions energy: -334.179 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.279 local terms energy: -157.951601 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -482.779204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.779204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.728326 (E_RNA) where: Base-Base interactions energy: -336.210 where: short stacking energy: -143.365 Base-Backbone interact. energy: -0.000 local terms energy: -152.518616 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -451.847238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.847238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.932751 (E_RNA) where: Base-Base interactions energy: -314.046 where: short stacking energy: -132.620 Base-Backbone interact. energy: -0.560 local terms energy: -148.645298 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -453.491138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.491138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208277 (E_RNA) where: Base-Base interactions energy: -307.210 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.592 local terms energy: -150.406189 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -439.102882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.102882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.002361 (E_RNA) where: Base-Base interactions energy: -308.393 where: short stacking energy: -128.748 Base-Backbone interact. energy: -0.110 local terms energy: -138.500102 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -382.073892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.073892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.285847 (E_RNA) where: Base-Base interactions energy: -260.022 where: short stacking energy: -124.806 Base-Backbone interact. energy: -1.264 local terms energy: -129.999752 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -386.850813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.850813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.995366 (E_RNA) where: Base-Base interactions energy: -279.458 where: short stacking energy: -116.146 Base-Backbone interact. energy: 2.679 local terms energy: -115.216314 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -395.924404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.924404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.397232 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.002 local terms energy: -130.954310 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -310.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.118800 (E_RNA) where: Base-Base interactions energy: -222.940 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.195 local terms energy: -110.274519 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 22.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -495.954776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.249572 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.158 local terms energy: -155.117570 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 6.295 (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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -487.518555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.518555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892117 (E_RNA) where: Base-Base interactions energy: -349.006 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.031 local terms energy: -143.855407 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -472.072516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.072516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.854879 (E_RNA) where: Base-Base interactions energy: -327.148 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.047 local terms energy: -151.660017 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -478.383125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.383125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.469009 (E_RNA) where: Base-Base interactions energy: -324.077 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.002 local terms energy: -159.390669 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -453.579099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.579099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.184615 (E_RNA) where: Base-Base interactions energy: -324.305 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.010 local terms energy: -142.224011 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -389.979718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.979718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.008733 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.899 local terms energy: -130.302542 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 11.029 (S_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: -420.875101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.875101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.085395 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.478 local terms energy: -136.725918 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 5.210 (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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -405.413367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.413367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.586040 (E_RNA) where: Base-Base interactions energy: -282.930 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.163 local terms energy: -129.493258 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -369.834908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.834908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.586954 (E_RNA) where: Base-Base interactions energy: -254.304 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.534 local terms energy: -126.748204 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 11.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -297.610512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.610512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.907234 (E_RNA) where: Base-Base interactions energy: -205.100 where: short stacking energy: -80.896 Base-Backbone interact. energy: 0.243 local terms energy: -112.794803 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 19.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -489.043975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.043975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.163291 (E_RNA) where: Base-Base interactions energy: -336.345 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.000 local terms energy: -158.817977 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -480.882626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.882626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.860309 (E_RNA) where: Base-Base interactions energy: -328.633 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.001 local terms energy: -158.225796 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.317 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -472.953417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.953417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.149708 (E_RNA) where: Base-Base interactions energy: -334.450 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.422 local terms energy: -143.277375 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -467.168358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.168358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.777328 (E_RNA) where: Base-Base interactions energy: -329.527 where: short stacking energy: -138.015 Base-Backbone interact. energy: -0.444 local terms energy: -142.806316 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -451.764597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.764597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.112621 (E_RNA) where: Base-Base interactions energy: -318.049 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.008 local terms energy: -145.055821 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 11.348 (S_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: 114 Temperature: 1.150000 Total energy: -414.422394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.422394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.389716 (E_RNA) where: Base-Base interactions energy: -291.599 where: short stacking energy: -113.698 Base-Backbone interact. energy: -0.064 local terms energy: -128.726752 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -430.225659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.225659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.083994 (E_RNA) where: Base-Base interactions energy: -292.551 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.354 local terms energy: -141.178489 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -416.979925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.979925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.670438 (E_RNA) where: Base-Base interactions energy: -302.908 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.002 local terms energy: -120.760473 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -354.917917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.917917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.479449 (E_RNA) where: Base-Base interactions energy: -244.449 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.116 local terms energy: -116.914307 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -300.399877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.399877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.092638 (E_RNA) where: Base-Base interactions energy: -213.227 where: short stacking energy: -91.135 Base-Backbone interact. energy: -1.027 local terms energy: -103.838551 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 17.693 (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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -490.147290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.974934 (E_RNA) where: Base-Base interactions energy: -332.120 where: short stacking energy: -136.725 Base-Backbone interact. energy: -1.016 local terms energy: -162.838860 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -487.029863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.804777 (E_RNA) where: Base-Base interactions energy: -331.497 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.001 local terms energy: -160.306738 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -466.505787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.505787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.467887 (E_RNA) where: Base-Base interactions energy: -316.432 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.238 local terms energy: -155.797132 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -460.674391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.674391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.514420 (E_RNA) where: Base-Base interactions energy: -320.012 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.676 local terms energy: -146.826450 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -450.284739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.284739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.368346 (E_RNA) where: Base-Base interactions energy: -319.899 where: short stacking energy: -143.804 Base-Backbone interact. energy: -0.002 local terms energy: -141.467594 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -420.698316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.698316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.040478 (E_RNA) where: Base-Base interactions energy: -290.642 where: short stacking energy: -126.761 Base-Backbone interact. energy: -0.310 local terms energy: -136.088225 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -413.009444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.009444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.535361 (E_RNA) where: Base-Base interactions energy: -299.585 where: short stacking energy: -125.377 Base-Backbone interact. energy: -0.044 local terms energy: -118.906923 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 5.526 (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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -434.248376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.248376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.194451 (E_RNA) where: Base-Base interactions energy: -303.643 where: short stacking energy: -123.372 Base-Backbone interact. energy: -0.274 local terms energy: -136.277149 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -358.843231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.843231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.372498 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -109.697 Base-Backbone interact. energy: 0.104 local terms energy: -115.612773 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -38.075 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -294.129131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.129131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.972625 (E_RNA) where: Base-Base interactions energy: -198.244 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.086 local terms energy: -108.642116 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 12.843 (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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -496.894787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.693016 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.013 local terms energy: -166.993650 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -488.997388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.997388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.911920 (E_RNA) where: Base-Base interactions energy: -345.599 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.241 local terms energy: -150.072288 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -467.473057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.473057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956862 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.001 local terms energy: -143.658940 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -466.852775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.852775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.235057 (E_RNA) where: Base-Base interactions energy: -324.088 where: short stacking energy: -136.741 Base-Backbone interact. energy: 0.129 local terms energy: -149.276338 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 6.382 (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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -438.895283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.895283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.285812 (E_RNA) where: Base-Base interactions energy: -307.631 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.001 local terms energy: -141.653901 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -410.383237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.220862 (E_RNA) where: Base-Base interactions energy: -295.414 where: short stacking energy: -117.409 Base-Backbone interact. energy: 1.074 local terms energy: -121.880392 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 5.838 (S_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: 116 Temperature: 1.200000 Total energy: -448.473952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.473952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.604454 (E_RNA) where: Base-Base interactions energy: -309.432 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.001 local terms energy: -146.171717 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -404.136992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.136992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.880188 (E_RNA) where: Base-Base interactions energy: -280.543 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.310 local terms energy: -128.027014 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -364.454234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.454234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.815897 (E_RNA) where: Base-Base interactions energy: -252.069 where: short stacking energy: -109.863 Base-Backbone interact. energy: -0.412 local terms energy: -120.334555 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -283.033521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.033521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.289281 (E_RNA) where: Base-Base interactions energy: -179.707 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.069 local terms energy: -122.630295 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 16.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -495.723028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.723028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455516 (E_RNA) where: Base-Base interactions energy: -330.589 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.149 local terms energy: -170.717549 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -493.673578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.673578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.205574 (E_RNA) where: Base-Base interactions energy: -341.408 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.453 local terms energy: -157.344668 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 5.532 (S_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: 117 Temperature: 1.000000 Total energy: -466.875703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.875703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883163 (E_RNA) where: Base-Base interactions energy: -325.016 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.133 local terms energy: -146.734803 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -463.906314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.906314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.370688 (E_RNA) where: Base-Base interactions energy: -322.058 where: short stacking energy: -136.015 Base-Backbone interact. energy: -0.001 local terms energy: -147.311543 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.739 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -431.125509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.125509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.635116 (E_RNA) where: Base-Base interactions energy: -297.528 where: short stacking energy: -133.360 Base-Backbone interact. energy: 0.334 local terms energy: -147.043551 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 12.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -444.071995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.071995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.173897 (E_RNA) where: Base-Base interactions energy: -306.193 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.582 local terms energy: -143.471620 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -399.353895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.353895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.310799 (E_RNA) where: Base-Base interactions energy: -277.095 where: short stacking energy: -113.996 Base-Backbone interact. energy: 0.250 local terms energy: -131.575838 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -388.957676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.484896 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -113.787 Base-Backbone interact. energy: 0.598 local terms energy: -110.557625 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -383.723386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.723386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.002450 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.003 local terms energy: -118.341832 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 6.279 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -298.792062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.792062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.433562 (E_RNA) where: Base-Base interactions energy: -207.108 where: short stacking energy: -94.015 Base-Backbone interact. energy: -0.207 local terms energy: -106.341328 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 11.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -498.852851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.852851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.221011 (E_RNA) where: Base-Base interactions energy: -340.413 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.292 local terms energy: -164.516020 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -482.441954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.441954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.824246 (E_RNA) where: Base-Base interactions energy: -332.481 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.000 local terms energy: -155.343198 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -478.912951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.912951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.323622 (E_RNA) where: Base-Base interactions energy: -344.160 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.040 local terms energy: -140.123996 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 5.411 (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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -458.597717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.597717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.139397 (E_RNA) where: Base-Base interactions energy: -321.100 where: short stacking energy: -134.873 Base-Backbone interact. energy: -1.441 local terms energy: -142.598692 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -465.285615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.285615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.025444 (E_RNA) where: Base-Base interactions energy: -314.478 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.088 local terms energy: -156.811569 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -437.594380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.594380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.222665 (E_RNA) where: Base-Base interactions energy: -306.906 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.448 local terms energy: -141.869316 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 11.628 (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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -391.425968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.720926 (E_RNA) where: Base-Base interactions energy: -270.853 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.078 local terms energy: -129.710090 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -398.771879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.771879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.581938 (E_RNA) where: Base-Base interactions energy: -286.458 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.002 local terms energy: -117.122684 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -356.214850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.214850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.411919 (E_RNA) where: Base-Base interactions energy: -252.964 where: short stacking energy: -109.448 Base-Backbone interact. energy: -1.324 local terms energy: -109.124042 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -289.429123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.429123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.086936 (E_RNA) where: Base-Base interactions energy: -206.157 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.863 local terms energy: -101.066643 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 18.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -499.701812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.701812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.434477 (E_RNA) where: Base-Base interactions energy: -343.133 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.280 local terms energy: -162.020589 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -472.367365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.367365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.852829 (E_RNA) where: Base-Base interactions energy: -330.348 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.041 local terms energy: -147.463452 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -46.668 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -474.700741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.700741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990120 (E_RNA) where: Base-Base interactions energy: -332.363 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.001 local terms energy: -147.625729 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -481.204504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.204504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.793023 (E_RNA) where: Base-Base interactions energy: -335.857 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.297 local terms energy: -151.639536 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -440.103734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.103734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.860198 (E_RNA) where: Base-Base interactions energy: -312.733 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.007 local terms energy: -134.120078 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -423.104889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.104889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.629303 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -123.329 Base-Backbone interact. energy: -0.569 local terms energy: -132.501843 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -394.646542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.646542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.039643 (E_RNA) where: Base-Base interactions energy: -287.947 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.980 local terms energy: -112.112811 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -413.966023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.966023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.949452 (E_RNA) where: Base-Base interactions energy: -298.183 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.413 local terms energy: -120.353303 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 4.983 (S_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: 119 Temperature: 1.300000 Total energy: -374.826823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.826823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.929209 (E_RNA) where: Base-Base interactions energy: -277.221 where: short stacking energy: -130.257 Base-Backbone interact. energy: -0.958 local terms energy: -106.749397 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 10.102 (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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -365.749885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.749885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.855757 (E_RNA) where: Base-Base interactions energy: -253.039 where: short stacking energy: -112.361 Base-Backbone interact. energy: -1.597 local terms energy: -126.219584 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 15.106 (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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -499.528705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.528705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.741161 (E_RNA) where: Base-Base interactions energy: -351.472 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.286 local terms energy: -152.982888 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -490.007983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.007983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.785264 (E_RNA) where: Base-Base interactions energy: -329.503 where: short stacking energy: -143.182 Base-Backbone interact. energy: 0.844 local terms energy: -167.126427 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.778 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: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -479.535658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.535658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.280931 (E_RNA) where: Base-Base interactions energy: -327.041 where: short stacking energy: -143.645 Base-Backbone interact. energy: -0.562 local terms energy: -157.677541 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.125 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -474.557769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.557769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.670263 (E_RNA) where: Base-Base interactions energy: -314.416 where: short stacking energy: -136.083 Base-Backbone interact. energy: -1.166 local terms energy: -165.087784 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -442.117385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.117385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.678729 (E_RNA) where: Base-Base interactions energy: -311.899 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.007 local terms energy: -135.772476 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -436.328015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.328015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.954067 (E_RNA) where: Base-Base interactions energy: -315.338 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.281 local terms energy: -135.075693 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 11.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -426.416819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.416819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.910882 (E_RNA) where: Base-Base interactions energy: -305.110 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.001 local terms energy: -125.799518 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -396.103111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.103111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.440703 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -118.396 Base-Backbone interact. energy: -0.005 local terms energy: -130.110236 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -366.880904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.108635 (E_RNA) where: Base-Base interactions energy: -258.780 where: short stacking energy: -114.566 Base-Backbone interact. energy: -0.178 local terms energy: -122.150313 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 14.228 (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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -328.935635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.935635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.057525 (E_RNA) where: Base-Base interactions energy: -226.462 where: short stacking energy: -94.077 Base-Backbone interact. energy: -0.137 local terms energy: -108.459187 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -493.798884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.798884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.231858 (E_RNA) where: Base-Base interactions energy: -336.491 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.590 local terms energy: -162.150889 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -481.528538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.528538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.759542 (E_RNA) where: Base-Base interactions energy: -330.655 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.197 local terms energy: -155.907261 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 5.231 (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: 121 Temperature: 1.000000 Total energy: -476.728058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.728058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.010853 (E_RNA) where: Base-Base interactions energy: -332.161 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.003 local terms energy: -149.846550 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 5.283 (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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -471.190120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.190120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.920751 (E_RNA) where: Base-Base interactions energy: -325.134 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.282 local terms energy: -150.504580 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -436.963806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.963806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.579934 (E_RNA) where: Base-Base interactions energy: -295.315 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.266 local terms energy: -146.998884 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -431.469668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.469668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.891659 (E_RNA) where: Base-Base interactions energy: -304.319 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.280 local terms energy: -137.292631 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 10.422 (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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -418.724142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.724142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.022072 (E_RNA) where: Base-Base interactions energy: -291.263 where: short stacking energy: -129.625 Base-Backbone interact. energy: -0.316 local terms energy: -144.442555 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 17.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -369.724740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.724740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.362034 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.661 local terms energy: -124.434374 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -37.422 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -372.727587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.727587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314042 (E_RNA) where: Base-Base interactions energy: -261.782 where: short stacking energy: -102.066 Base-Backbone interact. energy: -0.632 local terms energy: -117.319282 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -370.860231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.860231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.999597 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.668 local terms energy: -124.722260 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -500.445462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.445462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.413911 (E_RNA) where: Base-Base interactions energy: -340.185 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.042 local terms energy: -165.186405 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -488.921388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.921388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.862919 (E_RNA) where: Base-Base interactions energy: -335.906 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.004 local terms energy: -157.953032 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 4.942 (S_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: 122 Temperature: 1.000000 Total energy: -476.007537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.007537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.072311 (E_RNA) where: Base-Base interactions energy: -319.357 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.175 local terms energy: -161.540971 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -455.571538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.571538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.896257 (E_RNA) where: Base-Base interactions energy: -310.133 where: short stacking energy: -126.257 Base-Backbone interact. energy: -1.380 local terms energy: -149.383262 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -465.414964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.414964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.937650 (E_RNA) where: Base-Base interactions energy: -316.882 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.216 local terms energy: -153.839571 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -436.072017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.072017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.665486 (E_RNA) where: Base-Base interactions energy: -299.801 where: short stacking energy: -131.031 Base-Backbone interact. energy: 0.543 local terms energy: -143.406970 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -391.068255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.068255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.704068 (E_RNA) where: Base-Base interactions energy: -282.806 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.088 local terms energy: -116.810018 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -425.475300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.475300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.619503 (E_RNA) where: Base-Base interactions energy: -296.545 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.951 local terms energy: -145.427070 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 17.144 (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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -403.429745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.429745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.583203 (E_RNA) where: Base-Base interactions energy: -276.592 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.569 local terms energy: -137.422372 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -355.332039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.686503 (E_RNA) where: Base-Base interactions energy: -245.131 where: short stacking energy: -101.887 Base-Backbone interact. energy: -0.151 local terms energy: -119.529077 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -491.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.499477 (E_RNA) where: Base-Base interactions energy: -333.860 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.050 local terms energy: -163.589098 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 5.784 (S_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: 123 Temperature: 0.950000 Total energy: -478.643969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.643969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.730045 (E_RNA) where: Base-Base interactions energy: -326.956 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.571 local terms energy: -157.203261 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -480.293820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.293820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.114462 (E_RNA) where: Base-Base interactions energy: -332.846 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.178 local terms energy: -154.089738 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 6.821 (S_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: 123 Temperature: 1.050000 Total energy: -466.917257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.917257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491801 (E_RNA) where: Base-Base interactions energy: -330.730 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.280 local terms energy: -141.481168 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -444.848976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.848976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.631877 (E_RNA) where: Base-Base interactions energy: -310.871 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.000 local terms energy: -138.760663 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -431.005467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.005467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.592671 (E_RNA) where: Base-Base interactions energy: -294.127 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.495 local terms energy: -142.971458 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -386.279387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.279387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.361898 (E_RNA) where: Base-Base interactions energy: -273.887 where: short stacking energy: -124.984 Base-Backbone interact. energy: -0.819 local terms energy: -122.656656 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 11.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -435.449308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.449308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.326572 (E_RNA) where: Base-Base interactions energy: -302.808 where: short stacking energy: -129.746 Base-Backbone interact. energy: -1.196 local terms energy: -150.078316 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -330.445394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.445394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.207287 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.058 local terms energy: -130.078848 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 14.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -325.757006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.757006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.205974 (E_RNA) where: Base-Base interactions energy: -223.232 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.733 local terms energy: -118.889072 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -493.733308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.733308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.728277 (E_RNA) where: Base-Base interactions energy: -337.807 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.008 local terms energy: -160.913523 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -487.664544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.943332 (E_RNA) where: Base-Base interactions energy: -331.221 where: short stacking energy: -145.748 Base-Backbone interact. energy: 0.144 local terms energy: -162.866290 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 6.279 (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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -476.345415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.568079 (E_RNA) where: Base-Base interactions energy: -327.508 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.001 local terms energy: -155.059581 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 6.223 (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: 124 Temperature: 1.050000 Total energy: -469.423762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.423762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.401899 (E_RNA) where: Base-Base interactions energy: -319.425 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.002 local terms energy: -153.975019 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -443.845702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.845702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.420468 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.655 local terms energy: -125.709922 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -422.215018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.215018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.743273 (E_RNA) where: Base-Base interactions energy: -298.093 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.066 local terms energy: -128.584062 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -411.225654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.225654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.327106 (E_RNA) where: Base-Base interactions energy: -297.181 where: short stacking energy: -127.555 Base-Backbone interact. energy: 0.014 local terms energy: -129.159547 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 15.101 (S_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: 124 Temperature: 1.250000 Total energy: -363.909608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.909608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.868888 (E_RNA) where: Base-Base interactions energy: -240.397 where: short stacking energy: -90.828 Base-Backbone interact. energy: -1.414 local terms energy: -135.058517 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -365.203736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.203736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.376049 (E_RNA) where: Base-Base interactions energy: -248.499 where: short stacking energy: -122.357 Base-Backbone interact. energy: -0.132 local terms energy: -128.744863 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -354.695930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.695930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.628689 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.250 local terms energy: -119.932613 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -494.893421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.731356 (E_RNA) where: Base-Base interactions energy: -344.731 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.619 local terms energy: -156.381311 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 6.838 (S_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: -491.248787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.248787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.828354 (E_RNA) where: Base-Base interactions energy: -336.293 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.307 local terms energy: -161.227992 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -477.600009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.600009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.837475 (E_RNA) where: Base-Base interactions energy: -324.020 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.002 local terms energy: -159.815472 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 6.237 (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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -465.789058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.789058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.840196 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -137.084 Base-Backbone interact. energy: -1.194 local terms energy: -151.310266 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -441.889904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.889904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.493410 (E_RNA) where: Base-Base interactions energy: -299.304 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.050 local terms energy: -147.138811 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -427.845982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.845982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.050742 (E_RNA) where: Base-Base interactions energy: -292.488 where: short stacking energy: -127.699 Base-Backbone interact. energy: 0.247 local terms energy: -148.967457 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -411.962057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.962057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.258522 (E_RNA) where: Base-Base interactions energy: -277.333 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.212 local terms energy: -140.396536 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -432.514258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.514258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.577737 (E_RNA) where: Base-Base interactions energy: -298.671 where: short stacking energy: -127.219 Base-Backbone interact. energy: -0.667 local terms energy: -138.239934 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -43.813 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -360.621481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.621481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.011787 (E_RNA) where: Base-Base interactions energy: -243.427 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.639 local terms energy: -124.946207 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -363.999887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.999887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.151791 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.150 local terms energy: -132.249154 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 10.152 (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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -494.137628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890580 (E_RNA) where: Base-Base interactions energy: -344.194 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.002 local terms energy: -154.694645 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -489.475665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.475665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.335226 (E_RNA) where: Base-Base interactions energy: -338.348 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.575 local terms energy: -156.412641 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -479.140168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.140168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.978223 (E_RNA) where: Base-Base interactions energy: -336.407 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.002 local terms energy: -149.568608 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 6.838 (S_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: 126 Temperature: 1.050000 Total energy: -475.255112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.255112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.005514 (E_RNA) where: Base-Base interactions energy: -324.285 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.701 local terms energy: -156.018744 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -445.045777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.045777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.942509 (E_RNA) where: Base-Base interactions energy: -314.802 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.112 local terms energy: -136.028706 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -45.542 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -427.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.566718 (E_RNA) where: Base-Base interactions energy: -302.597 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.433 local terms energy: -139.305321 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 13.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -429.989774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.989774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.086654 (E_RNA) where: Base-Base interactions energy: -295.672 where: short stacking energy: -124.116 Base-Backbone interact. energy: -0.048 local terms energy: -139.366580 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -406.971104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.971104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.193496 (E_RNA) where: Base-Base interactions energy: -290.058 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.310 local terms energy: -121.825493 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -379.707021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.707021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.257734 (E_RNA) where: Base-Base interactions energy: -271.427 where: short stacking energy: -121.895 Base-Backbone interact. energy: -0.598 local terms energy: -115.232633 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 7.551 (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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -306.024768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.024768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.851598 (E_RNA) where: Base-Base interactions energy: -204.240 where: short stacking energy: -88.730 Base-Backbone interact. energy: 0.400 local terms energy: -113.011342 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 10.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -488.641899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.641899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.581557 (E_RNA) where: Base-Base interactions energy: -333.346 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.533 local terms energy: -160.702018 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 5.940 (S_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: 127 Temperature: 0.950000 Total energy: -484.258774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.764231 (E_RNA) where: Base-Base interactions energy: -338.444 where: short stacking energy: -131.658 Base-Backbone interact. energy: -0.427 local terms energy: -151.182030 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -478.352518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.352518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.894207 (E_RNA) where: Base-Base interactions energy: -330.087 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.674272 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -469.503555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.503555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.758695 (E_RNA) where: Base-Base interactions energy: -319.829 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.280 local terms energy: -156.588231 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 6.255 (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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -435.789154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.789154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.851516 (E_RNA) where: Base-Base interactions energy: -300.505 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.019 local terms energy: -140.327733 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -442.599347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.599347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.954462 (E_RNA) where: Base-Base interactions energy: -308.199 where: short stacking energy: -133.069 Base-Backbone interact. energy: -0.003 local terms energy: -146.752197 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 12.355 (S_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: -414.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.819735 (E_RNA) where: Base-Base interactions energy: -287.146 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.688 local terms energy: -144.466965 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 15.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -445.871507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.871507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.646767 (E_RNA) where: Base-Base interactions energy: -311.982 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.150 local terms energy: -139.515314 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -362.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.759542 (E_RNA) where: Base-Base interactions energy: -258.033 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.015 local terms energy: -113.866417 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -346.773679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.773679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.729882 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -96.949 Base-Backbone interact. energy: 1.627 local terms energy: -112.498438 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -497.221194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.568412 (E_RNA) where: Base-Base interactions energy: -339.655 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.238 local terms energy: -163.675409 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -477.461894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.461894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033056 (E_RNA) where: Base-Base interactions energy: -332.897 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.632 local terms energy: -148.941296 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -485.047960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.047960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.631045 (E_RNA) where: Base-Base interactions energy: -336.710 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.281 local terms energy: -154.867481 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -470.850044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.850044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.408950 (E_RNA) where: Base-Base interactions energy: -321.660 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.000 local terms energy: -154.748266 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 5.559 (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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -448.651725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.651725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.212222 (E_RNA) where: Base-Base interactions energy: -308.529 where: short stacking energy: -130.314 Base-Backbone interact. energy: 1.119 local terms energy: -147.802249 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 6.560 (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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -422.691084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.691084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.051945 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -126.385 Base-Backbone interact. energy: 0.540 local terms energy: -126.919008 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -418.569428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.569428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.183602 (E_RNA) where: Base-Base interactions energy: -302.754 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.005 local terms energy: -126.424991 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 10.614 (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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -402.738756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.738756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.348825 (E_RNA) where: Base-Base interactions energy: -290.199 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.199 local terms energy: -127.453966 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 14.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -381.791978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.791978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.499971 (E_RNA) where: Base-Base interactions energy: -264.132 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.593 local terms energy: -123.775247 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 6.708 (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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -297.643182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.643182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.887574 (E_RNA) where: Base-Base interactions energy: -205.780 where: short stacking energy: -87.411 Base-Backbone interact. energy: 1.168 local terms energy: -108.275694 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 15.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -497.226488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.226488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.180666 (E_RNA) where: Base-Base interactions energy: -345.059 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.156 local terms energy: -156.965405 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -480.226575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.226575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.150828 (E_RNA) where: Base-Base interactions energy: -334.885 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.001 local terms energy: -151.264953 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -44.497 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: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -470.162222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.162222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.578631 (E_RNA) where: Base-Base interactions energy: -329.422 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.001 local terms energy: -146.919427 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -479.226861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.226861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.546527 (E_RNA) where: Base-Base interactions energy: -336.818 where: short stacking energy: -149.619 Base-Backbone interact. energy: 0.561 local terms energy: -148.289899 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 5.320 (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: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -460.449626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.471487 (E_RNA) where: Base-Base interactions energy: -321.014 where: short stacking energy: -126.989 Base-Backbone interact. energy: 0.617 local terms energy: -146.074320 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -438.831888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.831888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727705 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.011 local terms energy: -132.997282 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -427.126646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.126646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.193094 (E_RNA) where: Base-Base interactions energy: -302.819 where: short stacking energy: -134.856 Base-Backbone interact. energy: -0.015 local terms energy: -133.359183 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 9.066 (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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -387.469041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.536408 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -125.298 Base-Backbone interact. energy: -0.670 local terms energy: -133.661169 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 13.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -341.172089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.172089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.940125 (E_RNA) where: Base-Base interactions energy: -249.890 where: short stacking energy: -107.397 Base-Backbone interact. energy: -0.147 local terms energy: -101.903303 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 10.768 (S_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: -277.519781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.519781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.889220 (E_RNA) where: Base-Base interactions energy: -190.982 where: short stacking energy: -86.328 Base-Backbone interact. energy: -1.205 local terms energy: -97.828173 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -499.711590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.711590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.492590 (E_RNA) where: Base-Base interactions energy: -348.691 where: short stacking energy: -153.671 Base-Backbone interact. energy: -1.310 local terms energy: -156.988212 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -500.048492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.048492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310576 (E_RNA) where: Base-Base interactions energy: -345.691 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.001 local terms energy: -160.618661 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -465.656264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.656264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.874306 (E_RNA) where: Base-Base interactions energy: -330.231 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.515 local terms energy: -140.128000 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -475.609038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.609038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.116752 (E_RNA) where: Base-Base interactions energy: -322.214 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.003 local terms energy: -159.900237 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 6.508 (S_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: 130 Temperature: 1.100000 Total energy: -452.187663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900058 (E_RNA) where: Base-Base interactions energy: -316.662 where: short stacking energy: -136.446 Base-Backbone interact. energy: -0.002 local terms energy: -141.236376 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 5.712 (S_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: 130 Temperature: 1.150000 Total energy: -442.688598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.387750 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.002 local terms energy: -143.107608 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 6.699 (S_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: 130 Temperature: 1.200000 Total energy: -421.329702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.329702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.226346 (E_RNA) where: Base-Base interactions energy: -300.717 where: short stacking energy: -125.156 Base-Backbone interact. energy: -1.152 local terms energy: -132.358051 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 12.897 (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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -396.093084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.093084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.604253 (E_RNA) where: Base-Base interactions energy: -282.286 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.168 local terms energy: -125.770045 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -325.473518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.473518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.521586 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -93.806 Base-Backbone interact. energy: -0.140 local terms energy: -130.298987 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -370.193613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.193613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.075979 (E_RNA) where: Base-Base interactions energy: -247.775 where: short stacking energy: -107.892 Base-Backbone interact. energy: -0.006 local terms energy: -129.294627 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -492.930567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.930567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.927669 (E_RNA) where: Base-Base interactions energy: -341.271 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.002 local terms energy: -157.655183 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -501.152324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.152324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695698 (E_RNA) where: Base-Base interactions energy: -345.713 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.640 local terms energy: -161.342110 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -478.148261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.572353 (E_RNA) where: Base-Base interactions energy: -334.158 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.575 local terms energy: -148.838808 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 5.424 (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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -474.806039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.806039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615806 (E_RNA) where: Base-Base interactions energy: -328.747 where: short stacking energy: -133.628 Base-Backbone interact. energy: -0.632 local terms energy: -151.236171 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 5.810 (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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -444.936652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.936652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.678925 (E_RNA) where: Base-Base interactions energy: -302.882 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.003 local terms energy: -148.538883 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -442.647332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.647332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.174658 (E_RNA) where: Base-Base interactions energy: -305.466 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.001 local terms energy: -142.708033 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -422.196481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.196481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.170160 (E_RNA) where: Base-Base interactions energy: -295.049 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.124 local terms energy: -136.997015 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -401.430356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.430356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.157348 (E_RNA) where: Base-Base interactions energy: -289.985 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.035 local terms energy: -123.521364 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 11.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -330.337837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.337837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.090251 (E_RNA) where: Base-Base interactions energy: -226.846 where: short stacking energy: -105.095 Base-Backbone interact. energy: -0.007 local terms energy: -118.358638 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 14.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -355.852155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.852155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.792245 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.770 local terms energy: -124.481810 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 10.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -490.285293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.285293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.234080 (E_RNA) where: Base-Base interactions energy: -339.587 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.106 local terms energy: -156.540795 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 5.949 (S_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: -488.146203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.146203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.455973 (E_RNA) where: Base-Base interactions energy: -337.422 where: short stacking energy: -142.480 Base-Backbone interact. energy: -0.239 local terms energy: -156.795752 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 6.310 (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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -477.436368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.436368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.400667 (E_RNA) where: Base-Base interactions energy: -333.456 where: short stacking energy: -142.669 Base-Backbone interact. energy: -0.000 local terms energy: -149.944565 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -464.737297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.737297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.987021 (E_RNA) where: Base-Base interactions energy: -319.203 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.682 local terms energy: -151.101852 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 6.250 (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: 132 Temperature: 1.100000 Total energy: -457.074414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.074414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.526414 (E_RNA) where: Base-Base interactions energy: -312.668 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.000 local terms energy: -149.858219 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -406.310267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.310267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.817085 (E_RNA) where: Base-Base interactions energy: -277.090 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.007 local terms energy: -136.489447 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -433.714598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.714598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607949 (E_RNA) where: Base-Base interactions energy: -311.047 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.000 local terms energy: -131.560242 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -400.600575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.600575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.050683 (E_RNA) where: Base-Base interactions energy: -277.985 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.276 local terms energy: -136.986483 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -363.482502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.482502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.783340 (E_RNA) where: Base-Base interactions energy: -249.375 where: short stacking energy: -104.227 Base-Backbone interact. energy: -0.003 local terms energy: -119.404833 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -360.637343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.292088 (E_RNA) where: Base-Base interactions energy: -250.908 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.028 local terms energy: -117.356292 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 7.655 (S_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: 133 Temperature: 0.900000 Total energy: -492.070727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.829307 (E_RNA) where: Base-Base interactions energy: -343.220 where: short stacking energy: -153.131 Base-Backbone interact. energy: 0.704 local terms energy: -154.313160 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -493.378441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.043202 (E_RNA) where: Base-Base interactions energy: -343.243 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.050 local terms energy: -155.749999 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.941 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -476.526519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.526519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.408018 (E_RNA) where: Base-Base interactions energy: -331.849 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.001 local terms energy: -150.557531 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -472.301154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.301154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.421909 (E_RNA) where: Base-Base interactions energy: -331.864 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.551 local terms energy: -145.006694 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -466.128723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.128723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.403727 (E_RNA) where: Base-Base interactions energy: -315.252 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.002 local terms energy: -155.149871 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 4.275 (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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -446.605399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.605399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.067606 (E_RNA) where: Base-Base interactions energy: -306.250 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.003 local terms energy: -148.815070 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 8.462 (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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -397.562977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.562977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.711797 (E_RNA) where: Base-Base interactions energy: -284.477 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.129 local terms energy: -121.105954 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. 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: -369.722107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.499512 (E_RNA) where: Base-Base interactions energy: -250.356 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.139 local terms energy: -139.121304 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 19.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -391.990614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.862356 (E_RNA) where: Base-Base interactions energy: -283.373 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.085 local terms energy: -115.404327 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 6.872 (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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -371.912812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.912812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.658674 (E_RNA) where: Base-Base interactions energy: -264.767 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.080 local terms energy: -113.811424 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 6.746 (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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -499.680609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.941639 (E_RNA) where: Base-Base interactions energy: -342.241 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.880 local terms energy: -162.820119 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -485.355422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.355422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.574379 (E_RNA) where: Base-Base interactions energy: -328.468 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.024 local terms energy: -161.082822 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 4.219 (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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -482.308849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.308849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.907868 (E_RNA) where: Base-Base interactions energy: -338.999 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.397 local terms energy: -149.511816 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 6.599 (S_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: 134 Temperature: 1.050000 Total energy: -468.844529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.844529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468818 (E_RNA) where: Base-Base interactions energy: -326.110 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.594 local terms energy: -149.764924 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -463.384704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.384704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.173002 (E_RNA) where: Base-Base interactions energy: -312.351 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.413 local terms energy: -154.409368 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -448.100343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.100343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.064848 (E_RNA) where: Base-Base interactions energy: -314.318 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.786 local terms energy: -139.960190 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 6.965 (S_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: 134 Temperature: 1.200000 Total energy: -371.095598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.095598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.988098 (E_RNA) where: Base-Base interactions energy: -255.242 where: short stacking energy: -128.918 Base-Backbone interact. energy: 2.003 local terms energy: -134.748681 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 16.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -407.396790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.396790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.996864 (E_RNA) where: Base-Base interactions energy: -282.271 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.012 local terms energy: -132.575525 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -422.620977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.620977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.186901 (E_RNA) where: Base-Base interactions energy: -298.182 where: short stacking energy: -129.109 Base-Backbone interact. energy: -0.030 local terms energy: -129.558490 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -408.355201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.355201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.154608 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.008 local terms energy: -121.749458 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -491.458877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.458877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576906 (E_RNA) where: Base-Base interactions energy: -335.569 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.000 local terms energy: -161.007409 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -479.230548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.230548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.558189 (E_RNA) where: Base-Base interactions energy: -329.776 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.282 local terms energy: -156.500605 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 7.328 (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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -472.943086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.943086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.144160 (E_RNA) where: Base-Base interactions energy: -334.713 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.001 local terms energy: -143.430881 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -471.414674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.414674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.691647 (E_RNA) where: Base-Base interactions energy: -321.569 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.001 local terms energy: -155.121703 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 5.277 (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: 135 Temperature: 1.100000 Total energy: -452.839760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.839760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.215602 (E_RNA) where: Base-Base interactions energy: -322.009 where: short stacking energy: -133.873 Base-Backbone interact. energy: -0.004 local terms energy: -136.203001 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -442.088461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.088461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.624726 (E_RNA) where: Base-Base interactions energy: -311.816 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.632 local terms energy: -139.177139 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 9.536 (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: 135 Temperature: 1.200000 Total energy: -391.106520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.106520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.513774 (E_RNA) where: Base-Base interactions energy: -275.649 where: short stacking energy: -122.690 Base-Backbone interact. energy: 0.077 local terms energy: -134.621203 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -403.695702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.695702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.138702 (E_RNA) where: Base-Base interactions energy: -290.092 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.428 local terms energy: -117.619174 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -413.940084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.940084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.604790 (E_RNA) where: Base-Base interactions energy: -299.511 where: short stacking energy: -125.847 Base-Backbone interact. energy: -0.085 local terms energy: -120.009343 where: bonds (distance) C4'-P energy: -8.078 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -45.051 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: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -375.737092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.737092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.773259 (E_RNA) where: Base-Base interactions energy: -257.834 where: short stacking energy: -115.098 Base-Backbone interact. energy: -0.031 local terms energy: -123.908546 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -484.611401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.611401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.023133 (E_RNA) where: Base-Base interactions energy: -332.149 where: short stacking energy: -138.300 Base-Backbone interact. energy: 0.029 local terms energy: -158.902957 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -494.798759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.798759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.159789 (E_RNA) where: Base-Base interactions energy: -345.241 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.001 local terms energy: -155.918420 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -478.640395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.640395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.540102 (E_RNA) where: Base-Base interactions energy: -323.929 where: short stacking energy: -132.599 Base-Backbone interact. energy: -1.085 local terms energy: -160.526337 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -43.085 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -464.510438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.510438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.185860 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.001 local terms energy: -156.784679 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -462.997365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.997365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.201573 (E_RNA) where: Base-Base interactions energy: -310.696 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.000 local terms energy: -157.505774 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 5.204 (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: 136 Temperature: 1.150000 Total energy: -458.316614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.316614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.004622 (E_RNA) where: Base-Base interactions energy: -322.345 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.364 local terms energy: -141.295523 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 5.688 (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: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -434.943429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.943429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.339722 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -131.224 Base-Backbone interact. energy: 1.969 local terms energy: -136.483286 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 5.396 (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: 136 Temperature: 1.250000 Total energy: -344.417933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.417933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.572906 (E_RNA) where: Base-Base interactions energy: -259.317 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.040 local terms energy: -104.135936 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 17.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -386.796205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.796205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.865241 (E_RNA) where: Base-Base interactions energy: -267.050 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.005 local terms energy: -124.809583 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -392.717300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.717300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.884157 (E_RNA) where: Base-Base interactions energy: -273.366 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.105 local terms energy: -124.413343 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -489.333077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.333077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.784201 (E_RNA) where: Base-Base interactions energy: -333.525 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.044 local terms energy: -160.215714 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -481.833438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.833438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.136805 (E_RNA) where: Base-Base interactions energy: -340.545 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.041 local terms energy: -146.551436 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -473.597093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.597093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.324180 (E_RNA) where: Base-Base interactions energy: -325.165 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.625 local terms energy: -154.533787 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -469.641370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.641370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.583239 (E_RNA) where: Base-Base interactions energy: -325.427 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.004 local terms energy: -149.151771 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 4.942 (S_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: 137 Temperature: 1.100000 Total energy: -455.843687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.843687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.614538 (E_RNA) where: Base-Base interactions energy: -316.642 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.001 local terms energy: -144.971930 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -440.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.776754 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -136.979 Base-Backbone interact. energy: 2.702 local terms energy: -146.410433 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -440.545359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.545359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.589474 (E_RNA) where: Base-Base interactions energy: -322.110 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.136 local terms energy: -124.343614 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -399.180588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.180588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.596837 (E_RNA) where: Base-Base interactions energy: -276.020 where: short stacking energy: -116.584 Base-Backbone interact. energy: -0.015 local terms energy: -132.561589 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -40.519 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -341.806601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.806601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.546538 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -125.382 Base-Backbone interact. energy: -1.092 local terms energy: -109.948355 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 20.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -358.207327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.914329 (E_RNA) where: Base-Base interactions energy: -232.800 where: short stacking energy: -117.829 Base-Backbone interact. energy: -0.016 local terms energy: -138.098888 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -487.474496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.474496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726180 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.559 local terms energy: -153.303030 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 7.252 (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: 138 Temperature: 0.950000 Total energy: -478.869730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.869730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706462 (E_RNA) where: Base-Base interactions energy: -332.759 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.014 local terms energy: -152.495427 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -480.469288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.469288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.316933 (E_RNA) where: Base-Base interactions energy: -339.876 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.003 local terms energy: -147.437143 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -470.336603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.336603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018059 (E_RNA) where: Base-Base interactions energy: -324.388 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.468 local terms energy: -152.161692 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 6.681 (S_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: 138 Temperature: 1.100000 Total energy: -450.131497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.131497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.914517 (E_RNA) where: Base-Base interactions energy: -308.203 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.002 local terms energy: -147.708959 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -415.602315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.602315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.857689 (E_RNA) where: Base-Base interactions energy: -290.933 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.049 local terms energy: -132.822370 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -433.983518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.983518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.943016 (E_RNA) where: Base-Base interactions energy: -307.224 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.001 local terms energy: -131.718092 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -421.023280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.023280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.686001 (E_RNA) where: Base-Base interactions energy: -286.297 where: short stacking energy: -125.281 Base-Backbone interact. energy: -0.888 local terms energy: -143.720903 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -378.008798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.008798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.677335 (E_RNA) where: Base-Base interactions energy: -266.398 where: short stacking energy: -116.132 Base-Backbone interact. energy: 1.147 local terms energy: -124.426029 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 11.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -305.388265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.388265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.542981 (E_RNA) where: Base-Base interactions energy: -211.063 where: short stacking energy: -93.750 Base-Backbone interact. energy: -0.150 local terms energy: -114.330038 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 20.155 (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: 139 Temperature: 0.900000 Total energy: -489.754720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.754720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.237406 (E_RNA) where: Base-Base interactions energy: -345.574 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.597 local terms energy: -151.067027 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -482.674272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.674272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892855 (E_RNA) where: Base-Base interactions energy: -338.885 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.635 local terms energy: -149.372189 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 6.219 (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: 139 Temperature: 1.000000 Total energy: -481.177514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.177514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.218642 (E_RNA) where: Base-Base interactions energy: -339.479 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.644 local terms energy: -148.095174 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 7.041 (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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -472.705007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.705007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.516118 (E_RNA) where: Base-Base interactions energy: -321.976 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.132 local terms energy: -155.407368 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 4.811 (S_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: 139 Temperature: 1.100000 Total energy: -463.844963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.384916 (E_RNA) where: Base-Base interactions energy: -322.189 where: short stacking energy: -140.898 Base-Backbone interact. energy: -0.018 local terms energy: -148.178311 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -444.037903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.037903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.945072 (E_RNA) where: Base-Base interactions energy: -309.233 where: short stacking energy: -125.755 Base-Backbone interact. energy: -0.010 local terms energy: -143.702181 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -416.910590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.910590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.918830 (E_RNA) where: Base-Base interactions energy: -284.593 where: short stacking energy: -119.023 Base-Backbone interact. energy: 0.219 local terms energy: -139.544506 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -397.812372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.812372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.383586 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.596 local terms energy: -120.777186 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 14.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -362.370671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.370671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.096484 (E_RNA) where: Base-Base interactions energy: -251.001 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.003 local terms energy: -125.092168 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 13.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -350.316353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.316353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.534141 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -112.106 Base-Backbone interact. energy: -1.103 local terms energy: -120.867873 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 17.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -484.819727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.819727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042719 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -141.869 Base-Backbone interact. energy: -1.597 local terms energy: -158.760080 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 7.223 (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: 140 Temperature: 0.950000 Total energy: -481.310861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.339644 (E_RNA) where: Base-Base interactions energy: -330.290 where: short stacking energy: -140.179 Base-Backbone interact. energy: -1.247 local terms energy: -154.802379 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 5.029 (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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -478.653397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.653397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.412139 (E_RNA) where: Base-Base interactions energy: -326.989 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.000 local terms energy: -157.422741 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 5.759 (S_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: 140 Temperature: 1.050000 Total energy: -464.342268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.342268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.244281 (E_RNA) where: Base-Base interactions energy: -315.732 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.011 local terms energy: -154.501705 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -447.253116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.253116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.664570 (E_RNA) where: Base-Base interactions energy: -316.999 where: short stacking energy: -138.190 Base-Backbone interact. energy: -0.002 local terms energy: -138.663691 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -449.949687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.949687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.727537 (E_RNA) where: Base-Base interactions energy: -315.529 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.001 local terms energy: -140.197734 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -427.524353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.524353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.575927 (E_RNA) where: Base-Base interactions energy: -301.107 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.005 local terms energy: -132.549827 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -382.110480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.110480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.759017 (E_RNA) where: Base-Base interactions energy: -246.958 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.107 local terms energy: -145.694097 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -383.838667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.595149 (E_RNA) where: Base-Base interactions energy: -275.796 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.585 local terms energy: -120.214040 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -353.275126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.275126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.424493 (E_RNA) where: Base-Base interactions energy: -246.461 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.449 local terms energy: -118.514316 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 12.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -481.689689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.689689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.487891 (E_RNA) where: Base-Base interactions energy: -337.047 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.001 local terms energy: -150.439993 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -489.520546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.520546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.626013 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.240 local terms energy: -152.395013 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -468.468264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.468264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741573 (E_RNA) where: Base-Base interactions energy: -325.845 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.637 local terms energy: -147.259853 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 5.273 (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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -472.386502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.386502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.059450 (E_RNA) where: Base-Base interactions energy: -326.069 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.004 local terms energy: -151.986965 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -452.905923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.905923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.719885 (E_RNA) where: Base-Base interactions energy: -308.135 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.001 local terms energy: -150.583267 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -434.123698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.701041 (E_RNA) where: Base-Base interactions energy: -310.242 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.861 local terms energy: -133.037591 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -427.634545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.634545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.550795 (E_RNA) where: Base-Base interactions energy: -301.420 where: short stacking energy: -132.698 Base-Backbone interact. energy: -1.020 local terms energy: -131.111600 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -384.325041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.325041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.242294 (E_RNA) where: Base-Base interactions energy: -282.035 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.148 local terms energy: -122.788516 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 18.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -361.107679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.107679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.064622 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.316 local terms energy: -113.548715 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -366.729869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.729869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.352904 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -108.559 Base-Backbone interact. energy: -0.293 local terms energy: -111.409936 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 7.623 (S_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: -491.527735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.527735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.454399 (E_RNA) where: Base-Base interactions energy: -345.411 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.001 local terms energy: -151.042618 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -476.363635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.363635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.041482 (E_RNA) where: Base-Base interactions energy: -332.059 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.346 local terms energy: -150.636524 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 6.678 (S_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: 142 Temperature: 1.000000 Total energy: -485.398683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.398683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.182650 (E_RNA) where: Base-Base interactions energy: -336.996 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.085 local terms energy: -155.101616 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 6.784 (S_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: -471.536648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.536648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.221749 (E_RNA) where: Base-Base interactions energy: -313.653 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.616 local terms energy: -164.495575 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -463.284550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.284550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.242397 (E_RNA) where: Base-Base interactions energy: -322.819 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.030 local terms energy: -147.006254 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -460.206245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.206245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.116910 (E_RNA) where: Base-Base interactions energy: -328.948 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.000 local terms energy: -136.168658 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -45.730 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -412.245084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.245084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.506056 (E_RNA) where: Base-Base interactions energy: -291.695 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.018 local terms energy: -126.792977 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 6.261 (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: 142 Temperature: 1.250000 Total energy: -392.345797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.345797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.521113 (E_RNA) where: Base-Base interactions energy: -291.882 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.031 local terms energy: -113.119160 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -364.069599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.069599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.267728 (E_RNA) where: Base-Base interactions energy: -251.046 where: short stacking energy: -103.276 Base-Backbone interact. energy: -0.814 local terms energy: -119.408421 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -364.900178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.900178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.922649 (E_RNA) where: Base-Base interactions energy: -256.048 where: short stacking energy: -114.733 Base-Backbone interact. energy: -0.612 local terms energy: -122.263051 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 14.022 (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: 143 Temperature: 0.900000 Total energy: -489.133775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.133775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.711030 (E_RNA) where: Base-Base interactions energy: -336.045 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.282 local terms energy: -158.383918 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -481.072115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.072115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.932499 (E_RNA) where: Base-Base interactions energy: -328.156 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.616 local terms energy: -157.160464 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -456.891372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.891372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.889322 (E_RNA) where: Base-Base interactions energy: -316.507 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.321 local terms energy: -146.061052 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 5.998 (S_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: 143 Temperature: 1.050000 Total energy: -465.322827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.322827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377402 (E_RNA) where: Base-Base interactions energy: -324.438 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.021 local terms energy: -146.918705 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 6.055 (S_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: -469.004891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.004891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.866550 (E_RNA) where: Base-Base interactions energy: -322.492 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.043 local terms energy: -151.330995 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 4.862 (S_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: 143 Temperature: 1.150000 Total energy: -459.328951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.328951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.533468 (E_RNA) where: Base-Base interactions energy: -315.287 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.338 local terms energy: -148.908192 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -446.655374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.655374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.451378 (E_RNA) where: Base-Base interactions energy: -309.196 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.018 local terms energy: -144.237417 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -412.132480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.132480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.516922 (E_RNA) where: Base-Base interactions energy: -290.226 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.512 local terms energy: -137.779191 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 16.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -369.776289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.776289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.466726 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.028 local terms energy: -112.135389 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -362.669821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.669821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.187594 (E_RNA) where: Base-Base interactions energy: -235.991 where: short stacking energy: -124.673 Base-Backbone interact. energy: -0.615 local terms energy: -135.582095 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -498.093314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.093314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399179 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.002 local terms energy: -158.923117 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -48.061 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -477.079543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.079543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.105410 (E_RNA) where: Base-Base interactions energy: -331.621 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.003 local terms energy: -150.481392 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 5.026 (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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -469.685884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.685884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.221392 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -145.246 Base-Backbone interact. energy: -1.136 local terms energy: -137.272842 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -460.446957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.446957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786533 (E_RNA) where: Base-Base interactions energy: -315.952 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.417 local terms energy: -150.417423 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -470.302452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.302452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.753350 (E_RNA) where: Base-Base interactions energy: -331.086 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.001 local terms energy: -145.150373 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -451.813857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.813857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.902030 (E_RNA) where: Base-Base interactions energy: -303.565 where: short stacking energy: -131.953 Base-Backbone interact. energy: -0.000 local terms energy: -154.337021 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -446.993319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.993319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.520332 (E_RNA) where: Base-Base interactions energy: -315.784 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.082 local terms energy: -137.654603 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -407.954603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.954603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.327274 (E_RNA) where: Base-Base interactions energy: -291.958 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.283 local terms energy: -130.086081 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 14.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -370.293359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.293359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.238673 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.031 local terms energy: -121.577516 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -338.784720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.784720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.101332 (E_RNA) where: Base-Base interactions energy: -232.030 where: short stacking energy: -97.844 Base-Backbone interact. energy: -0.633 local terms energy: -121.438722 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 15.317 (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: 145 Temperature: 0.900000 Total energy: -492.041232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.041232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.591547 (E_RNA) where: Base-Base interactions energy: -339.698 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.400 local terms energy: -158.493562 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -471.686930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.686930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.237778 (E_RNA) where: Base-Base interactions energy: -338.783 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.626 local terms energy: -137.829423 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 5.551 (S_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: 145 Temperature: 1.000000 Total energy: -471.941729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.941729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.713986 (E_RNA) where: Base-Base interactions energy: -321.983 where: short stacking energy: -135.647 Base-Backbone interact. energy: 0.112 local terms energy: -156.212884 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -472.145472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.145472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.541697 (E_RNA) where: Base-Base interactions energy: -327.347 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.123 local terms energy: -152.072411 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 7.396 (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: 145 Temperature: 1.100000 Total energy: -473.751534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.751534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.329709 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.178 local terms energy: -153.722190 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -448.914157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.914157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.401806 (E_RNA) where: Base-Base interactions energy: -310.427 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.814 local terms energy: -144.160980 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 6.488 (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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -425.076801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.076801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.248502 (E_RNA) where: Base-Base interactions energy: -296.635 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.003 local terms energy: -135.738432 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 6.172 (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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -412.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.710284 (E_RNA) where: Base-Base interactions energy: -286.767 where: short stacking energy: -122.045 Base-Backbone interact. energy: -1.125 local terms energy: -139.029730 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 14.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -383.348254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.348254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.507884 (E_RNA) where: Base-Base interactions energy: -263.015 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.861 local terms energy: -129.632428 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 10.160 (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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -356.564483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.564483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.393821 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.009 local terms energy: -102.167396 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 10.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -490.741179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.741179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.466582 (E_RNA) where: Base-Base interactions energy: -342.779 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.498 local terms energy: -154.571688 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -478.153702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.153702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.365364 (E_RNA) where: Base-Base interactions energy: -326.602 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.006 local terms energy: -156.757321 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 5.212 (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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -487.311389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.311389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.266644 (E_RNA) where: Base-Base interactions energy: -334.940 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.000 local terms energy: -156.326690 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 3.955 (S_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: 146 Temperature: 1.050000 Total energy: -455.189376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.189376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.556240 (E_RNA) where: Base-Base interactions energy: -319.035 where: short stacking energy: -141.332 Base-Backbone interact. energy: 0.031 local terms energy: -142.553004 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -436.179959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.179959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996817 (E_RNA) where: Base-Base interactions energy: -310.291 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.541 local terms energy: -132.165295 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -456.459755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.459755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.029426 (E_RNA) where: Base-Base interactions energy: -318.505 where: short stacking energy: -141.281 Base-Backbone interact. energy: 1.036 local terms energy: -143.561072 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 4.570 (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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -419.765077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.765077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.320866 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.002 local terms energy: -144.102055 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -41.182 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -421.523051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.523051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.762604 (E_RNA) where: Base-Base interactions energy: -307.433 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.875 local terms energy: -130.454986 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 17.240 (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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -372.464026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.464026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.305538 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.036 local terms energy: -120.583636 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 12.842 (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: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -355.149424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.149424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.425969 (E_RNA) where: Base-Base interactions energy: -256.530 where: short stacking energy: -99.489 Base-Backbone interact. energy: -1.414 local terms energy: -108.481512 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -487.769536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.769536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152725 (E_RNA) where: Base-Base interactions energy: -334.665 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.628 local terms energy: -157.859884 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -482.393294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.316042 (E_RNA) where: Base-Base interactions energy: -336.055 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.346 local terms energy: -152.942674 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -465.653307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.653307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.009201 (E_RNA) where: Base-Base interactions energy: -328.460 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.224 local terms energy: -143.325182 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 6.356 (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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -466.148396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.148396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.858732 (E_RNA) where: Base-Base interactions energy: -315.820 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.659 local terms energy: -155.379563 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 5.710 (S_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: 147 Temperature: 1.100000 Total energy: -437.482583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.482583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.394832 (E_RNA) where: Base-Base interactions energy: -313.272 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.020 local terms energy: -130.103681 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 5.912 (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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -432.183855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.183855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.775020 (E_RNA) where: Base-Base interactions energy: -306.384 where: short stacking energy: -131.965 Base-Backbone interact. energy: -0.001 local terms energy: -132.390325 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 6.591 (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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -439.173751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.173751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.503748 (E_RNA) where: Base-Base interactions energy: -310.431 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.003 local terms energy: -133.070076 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -414.932426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.932426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.463590 (E_RNA) where: Base-Base interactions energy: -305.558 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.001 local terms energy: -124.177015 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 14.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -389.051084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.051084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.897455 (E_RNA) where: Base-Base interactions energy: -273.469 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.023 local terms energy: -123.867831 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -394.597790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.597790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.185659 (E_RNA) where: Base-Base interactions energy: -276.654 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.191 local terms energy: -130.341354 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 12.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -489.002324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.002324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281621 (E_RNA) where: Base-Base interactions energy: -337.121 where: short stacking energy: -134.456 Base-Backbone interact. energy: -0.000 local terms energy: -157.159782 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -495.409380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.409380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.561068 (E_RNA) where: Base-Base interactions energy: -346.268 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.148 local terms energy: -155.145358 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -478.311636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.311636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204193 (E_RNA) where: Base-Base interactions energy: -331.068 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.001 local terms energy: -153.136034 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 5.893 (S_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: 148 Temperature: 1.050000 Total energy: -466.561943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.561943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.008544 (E_RNA) where: Base-Base interactions energy: -324.665 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.122 local terms energy: -147.222030 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -47.205 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -413.100440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.100440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.036301 (E_RNA) where: Base-Base interactions energy: -281.550 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.003 local terms energy: -138.483423 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 6.936 (S_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: 148 Temperature: 1.150000 Total energy: -433.350549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.350549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.802728 (E_RNA) where: Base-Base interactions energy: -301.655 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.829 local terms energy: -139.318766 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -41.748 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: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -413.836961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.836961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.360646 (E_RNA) where: Base-Base interactions energy: -295.083 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.007 local terms energy: -136.270543 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 17.524 (S_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: 148 Temperature: 1.250000 Total energy: -433.393443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.393443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.235290 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.002 local terms energy: -150.877111 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -387.308891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.756000 (E_RNA) where: Base-Base interactions energy: -272.208 where: short stacking energy: -114.955 Base-Backbone interact. energy: -1.176 local terms energy: -130.320152 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 13.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -369.432571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.432571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.434791 (E_RNA) where: Base-Base interactions energy: -251.411 where: short stacking energy: -114.328 Base-Backbone interact. energy: 1.501 local terms energy: -130.525305 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -483.833905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.833905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.782468 (E_RNA) where: Base-Base interactions energy: -336.762 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.020 local terms energy: -154.223332 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -485.423793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.423793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.824646 (E_RNA) where: Base-Base interactions energy: -333.749 where: short stacking energy: -143.388 Base-Backbone interact. energy: 0.246 local terms energy: -158.321875 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -483.780196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.780196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.688137 (E_RNA) where: Base-Base interactions energy: -331.604 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.000 local terms energy: -157.291188 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -431.065614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.065614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.299349 (E_RNA) where: Base-Base interactions energy: -300.098 where: short stacking energy: -121.338 Base-Backbone interact. energy: -1.792 local terms energy: -136.491042 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -448.098505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.098505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.039349 (E_RNA) where: Base-Base interactions energy: -301.501 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.373 local terms energy: -151.165359 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -429.778819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.778819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.844360 (E_RNA) where: Base-Base interactions energy: -305.554 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.011 local terms energy: -139.279242 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 15.066 (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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -411.932330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.932330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.130654 (E_RNA) where: Base-Base interactions energy: -283.528 where: short stacking energy: -123.824 Base-Backbone interact. energy: -0.011 local terms energy: -134.592188 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -431.378196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.378196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.832576 (E_RNA) where: Base-Base interactions energy: -298.280 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.010 local terms energy: -140.690314 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -435.250562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.250562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.651541 (E_RNA) where: Base-Base interactions energy: -306.031 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.001 local terms energy: -134.619796 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 5.401 (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: 149 Temperature: 1.350000 Total energy: -367.143621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.143621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157084 (E_RNA) where: Base-Base interactions energy: -240.422 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.825 local terms energy: -145.910203 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 20.013 (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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -488.819717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.819717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.976028 (E_RNA) where: Base-Base interactions energy: -331.765 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.041 local terms energy: -163.169831 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -480.488603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.488603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.223042 (E_RNA) where: Base-Base interactions energy: -331.639 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.001 local terms energy: -154.838870 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 5.734 (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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -477.799675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.799675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.400925 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.001 local terms energy: -154.423919 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -441.693762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.693762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.871503 (E_RNA) where: Base-Base interactions energy: -293.916 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.000 local terms energy: -153.954770 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -437.383160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.383160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.745920 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.000 local terms energy: -147.002228 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -430.574745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.574745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.802598 (E_RNA) where: Base-Base interactions energy: -300.909 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.698 local terms energy: -144.017699 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 14.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -452.043883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.043883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.509773 (E_RNA) where: Base-Base interactions energy: -308.235 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.003 local terms energy: -149.271425 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -412.345838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.345838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.504842 (E_RNA) where: Base-Base interactions energy: -293.610 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.539 local terms energy: -127.356121 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -404.810097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.810097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.264831 (E_RNA) where: Base-Base interactions energy: -294.312 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.150 local terms energy: -118.803043 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -44.696 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -373.684771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.782235 (E_RNA) where: Base-Base interactions energy: -265.399 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.706 local terms energy: -120.677156 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -486.583455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.772221 (E_RNA) where: Base-Base interactions energy: -335.232 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.001 local terms energy: -156.539638 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -482.758290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.758290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.922166 (E_RNA) where: Base-Base interactions energy: -331.061 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.002 local terms energy: -157.859623 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 6.164 (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: 151 Temperature: 1.000000 Total energy: -474.043367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.043367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.342054 (E_RNA) where: Base-Base interactions energy: -325.286 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.001 local terms energy: -155.054973 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 6.299 (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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -446.490210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.490210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.548195 (E_RNA) where: Base-Base interactions energy: -317.996 where: short stacking energy: -130.476 Base-Backbone interact. energy: -0.001 local terms energy: -135.551456 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -429.605099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.605099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.191173 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.007 local terms energy: -138.407099 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -421.650725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.650725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.644032 (E_RNA) where: Base-Base interactions energy: -306.577 where: short stacking energy: -138.379 Base-Backbone interact. energy: -0.116 local terms energy: -132.170383 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 15.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -433.824109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.824109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.400660 (E_RNA) where: Base-Base interactions energy: -295.872 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.125 local terms energy: -144.403638 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -410.838888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.691467 (E_RNA) where: Base-Base interactions energy: -291.924 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.001 local terms energy: -127.766666 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -398.228501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.228501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.734387 (E_RNA) where: Base-Base interactions energy: -287.581 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.019 local terms energy: -121.134037 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -364.746588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.557601 (E_RNA) where: Base-Base interactions energy: -247.726 where: short stacking energy: -110.668 Base-Backbone interact. energy: -0.328 local terms energy: -126.503750 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -492.191255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.129562 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.002 local terms energy: -164.323694 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 4.938 (S_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: 152 Temperature: 0.950000 Total energy: -491.027537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.765637 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.002 local terms energy: -161.029565 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 5.738 (S_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: 152 Temperature: 1.000000 Total energy: -477.599809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.599809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.222715 (E_RNA) where: Base-Base interactions energy: -325.672 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.001 local terms energy: -157.550272 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.213 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: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -447.771002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.771002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.720656 (E_RNA) where: Base-Base interactions energy: -323.896 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.000 local terms energy: -129.303654 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -427.354540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.354540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.648119 (E_RNA) where: Base-Base interactions energy: -297.355 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.027 local terms energy: -143.270560 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 12.294 (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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -409.264799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.264799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.064869 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -115.165 Base-Backbone interact. energy: 0.171 local terms energy: -127.949909 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -429.438726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.438726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.496151 (E_RNA) where: Base-Base interactions energy: -297.440 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.256 local terms energy: -139.799888 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 8.057 (S_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: -407.218395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.218395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.072058 (E_RNA) where: Base-Base interactions energy: -287.180 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.001 local terms energy: -125.890446 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 5.854 (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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -397.575471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.575471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.197015 (E_RNA) where: Base-Base interactions energy: -274.400 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.284 local terms energy: -127.639852 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -381.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.004228 (E_RNA) where: Base-Base interactions energy: -270.267 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.148 local terms energy: -127.589570 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 16.605 (S_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: 153 Temperature: 0.900000 Total energy: -495.795400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.860819 (E_RNA) where: Base-Base interactions energy: -342.764 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.787 local terms energy: -158.310596 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -481.300022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.300022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492044 (E_RNA) where: Base-Base interactions energy: -334.078 where: short stacking energy: -131.885 Base-Backbone interact. energy: -0.753 local terms energy: -152.375427 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -477.451545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.451545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.871065 (E_RNA) where: Base-Base interactions energy: -335.011 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.001 local terms energy: -147.859295 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 5.420 (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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -470.179417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.179417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.902737 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.217 local terms energy: -152.243810 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -435.002674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.002674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.368204 (E_RNA) where: Base-Base interactions energy: -316.392 where: short stacking energy: -140.270 Base-Backbone interact. energy: 1.535 local terms energy: -134.970004 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 14.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -446.116181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.774354 (E_RNA) where: Base-Base interactions energy: -316.175 where: short stacking energy: -129.169 Base-Backbone interact. energy: -0.343 local terms energy: -135.256161 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -387.745952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.745952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.343046 (E_RNA) where: Base-Base interactions energy: -280.279 where: short stacking energy: -119.909 Base-Backbone interact. energy: 0.254 local terms energy: -113.318093 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -37.266 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -412.408781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.408781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.297864 (E_RNA) where: Base-Base interactions energy: -290.947 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.342 local terms energy: -129.747313 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -389.246402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.246402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.568838 (E_RNA) where: Base-Base interactions energy: -272.715 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.600 local terms energy: -126.052839 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -392.559865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.559865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.600456 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.696 local terms energy: -121.671747 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 8.041 (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: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -491.163617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.163617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.842140 (E_RNA) where: Base-Base interactions energy: -330.067 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.217 local terms energy: -166.083086 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 4.679 (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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -482.173252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.173252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.498931 (E_RNA) where: Base-Base interactions energy: -327.553 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.022 local terms energy: -160.923871 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 6.326 (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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -476.333717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.333717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.416169 (E_RNA) where: Base-Base interactions energy: -323.987 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.481 local terms energy: -157.948154 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -483.809798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.809798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379874 (E_RNA) where: Base-Base interactions energy: -333.109 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.001 local terms energy: -155.269363 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -433.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.891592 (E_RNA) where: Base-Base interactions energy: -304.362 where: short stacking energy: -127.254 Base-Backbone interact. energy: -0.056 local terms energy: -133.473873 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -432.016537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.016537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.617743 (E_RNA) where: Base-Base interactions energy: -299.080 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.389 local terms energy: -148.067019 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -421.733369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.733369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.467200 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.296 local terms energy: -137.082087 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -356.731300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.476245 (E_RNA) where: Base-Base interactions energy: -247.151 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.009 local terms energy: -118.316662 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 8.745 (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: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -424.101750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.962904 (E_RNA) where: Base-Base interactions energy: -295.492 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.001 local terms energy: -134.469247 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 5.861 (S_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: 154 Temperature: 1.350000 Total energy: -329.010436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.010436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.892099 (E_RNA) where: Base-Base interactions energy: -214.298 where: short stacking energy: -97.278 Base-Backbone interact. energy: -0.170 local terms energy: -123.424207 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -498.839228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.839228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.893278 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.000 local terms energy: -161.633968 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 6.054 (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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -481.711284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.711284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.904931 (E_RNA) where: Base-Base interactions energy: -342.471 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.868 local terms energy: -146.215615 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -475.628388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.628388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.261377 (E_RNA) where: Base-Base interactions energy: -332.855 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.002 local terms energy: -148.404483 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -462.954454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.954454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.505569 (E_RNA) where: Base-Base interactions energy: -311.707 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.798157 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.573 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -440.861744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.356221 (E_RNA) where: Base-Base interactions energy: -316.710 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.163 local terms energy: -130.482742 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -429.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.839596 (E_RNA) where: Base-Base interactions energy: -291.396 where: short stacking energy: -128.647 Base-Backbone interact. energy: -0.004 local terms energy: -143.808185 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -422.410434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.410434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.104997 (E_RNA) where: Base-Base interactions energy: -305.051 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.323 local terms energy: -130.730764 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 13.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -422.945807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.945807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.781457 (E_RNA) where: Base-Base interactions energy: -298.883 where: short stacking energy: -134.175 Base-Backbone interact. energy: 1.070 local terms energy: -132.968082 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -348.926927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.926927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.310657 (E_RNA) where: Base-Base interactions energy: -236.018 where: short stacking energy: -113.700 Base-Backbone interact. energy: -0.377 local terms energy: -123.915177 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 11.384 (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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -386.637538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.637538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.012677 (E_RNA) where: Base-Base interactions energy: -267.215 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.044 local terms energy: -125.753850 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 6.375 (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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -492.002804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.002804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.351539 (E_RNA) where: Base-Base interactions energy: -339.290 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.602 local terms energy: -158.700743 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -487.162392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.162392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593672 (E_RNA) where: Base-Base interactions energy: -338.424 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.000 local terms energy: -155.169066 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 6.431 (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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -485.012807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.012807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.777690 (E_RNA) where: Base-Base interactions energy: -340.807 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.541 local terms energy: -149.429971 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -478.091198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.091198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.425794 (E_RNA) where: Base-Base interactions energy: -333.957 where: short stacking energy: -145.601 Base-Backbone interact. energy: -0.000 local terms energy: -150.468542 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -441.919235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.919235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.337658 (E_RNA) where: Base-Base interactions energy: -307.583 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.045 local terms energy: -141.709295 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -450.095813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.095813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.509903 (E_RNA) where: Base-Base interactions energy: -304.760 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.002 local terms energy: -148.747994 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -412.832522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.832522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.218545 (E_RNA) where: Base-Base interactions energy: -300.225 where: short stacking energy: -125.680 Base-Backbone interact. energy: -0.003 local terms energy: -129.701249 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 15.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -432.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.042681 (E_RNA) where: Base-Base interactions energy: -304.169 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.009 local terms energy: -138.864568 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -430.668717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.668717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.651027 (E_RNA) where: Base-Base interactions energy: -298.448 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.634 local terms energy: -136.568909 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -340.507485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.507485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.485551 (E_RNA) where: Base-Base interactions energy: -231.945 where: short stacking energy: -102.126 Base-Backbone interact. energy: -1.302 local terms energy: -120.238203 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 12.978 (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: 157 Temperature: 0.900000 Total energy: -486.418439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604767 (E_RNA) where: Base-Base interactions energy: -330.309 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.415 local terms energy: -159.881198 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 4.186 (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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -493.820973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.820973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.750985 (E_RNA) where: Base-Base interactions energy: -343.666 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.239 local terms energy: -155.846463 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -481.134283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.134283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321377 (E_RNA) where: Base-Base interactions energy: -334.781 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.421 local terms energy: -152.119240 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -458.150875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.150875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.820319 (E_RNA) where: Base-Base interactions energy: -311.188 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.291 local terms energy: -152.342005 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -456.579652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.579652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608046 (E_RNA) where: Base-Base interactions energy: -324.153 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.289 local terms energy: -138.165427 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -434.269151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.269151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.228013 (E_RNA) where: Base-Base interactions energy: -311.623 where: short stacking energy: -132.564 Base-Backbone interact. energy: -0.001 local terms energy: -140.776954 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 14.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -439.690447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.690447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.538739 (E_RNA) where: Base-Base interactions energy: -298.531 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.029 local terms energy: -146.978945 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -45.849 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -410.940373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.940373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.822682 (E_RNA) where: Base-Base interactions energy: -294.129 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.033 local terms energy: -125.660999 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -413.134934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.134934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.452561 (E_RNA) where: Base-Base interactions energy: -290.452 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.022 local terms energy: -127.978869 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -347.689976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.689976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.889366 (E_RNA) where: Base-Base interactions energy: -253.324 where: short stacking energy: -109.846 Base-Backbone interact. energy: 1.582 local terms energy: -110.147468 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 14.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -484.191450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.191450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.697757 (E_RNA) where: Base-Base interactions energy: -324.765 where: short stacking energy: -138.920 Base-Backbone interact. energy: -0.592 local terms energy: -165.340761 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.203 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -486.663730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.663730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239624 (E_RNA) where: Base-Base interactions energy: -330.322 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.001 local terms energy: -160.916195 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 4.576 (S_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: 158 Temperature: 1.000000 Total energy: -473.260380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.260380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.425664 (E_RNA) where: Base-Base interactions energy: -322.822 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.776 local terms energy: -155.828281 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -447.380700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.380700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.547592 (E_RNA) where: Base-Base interactions energy: -302.321 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.004 local terms energy: -151.222557 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -445.290052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.290052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.418459 (E_RNA) where: Base-Base interactions energy: -311.609 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.009 local terms energy: -150.174954 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 16.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -458.972719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.972719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.254988 (E_RNA) where: Base-Base interactions energy: -315.792 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.001 local terms energy: -149.462281 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -447.202260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.202260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237078 (E_RNA) where: Base-Base interactions energy: -307.394 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.002 local terms energy: -149.372882 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 9.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -406.099390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.099390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.721493 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.053 local terms energy: -134.503123 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -375.992860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.992860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313837 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.005 local terms energy: -119.181056 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 8.321 (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: 158 Temperature: 1.350000 Total energy: -334.149591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.149591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.090098 (E_RNA) where: Base-Base interactions energy: -228.732 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.334 local terms energy: -118.023469 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 12.941 (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: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -477.228814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.228814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.092327 (E_RNA) where: Base-Base interactions energy: -332.380 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.085 local terms energy: -150.626747 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 5.864 (S_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: -485.028137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.028137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.965558 (E_RNA) where: Base-Base interactions energy: -337.282 where: short stacking energy: -143.465 Base-Backbone interact. energy: -0.001 local terms energy: -153.682889 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -474.495213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.495213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865792 (E_RNA) where: Base-Base interactions energy: -321.915 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.011 local terms energy: -157.939540 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 5.371 (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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -450.162515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.633215 (E_RNA) where: Base-Base interactions energy: -317.448 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.432 local terms energy: -147.666134 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 14.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -438.071959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.071959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.935870 (E_RNA) where: Base-Base interactions energy: -306.628 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.004 local terms energy: -139.304319 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -459.270914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.270914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.745272 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.005 local terms energy: -146.122855 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 5.474 (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: 159 Temperature: 1.200000 Total energy: -440.530714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.530714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.801844 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -131.330 Base-Backbone interact. energy: -0.149 local terms energy: -136.441660 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -437.715594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.715594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.115052 (E_RNA) where: Base-Base interactions energy: -300.775 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.010 local terms energy: -144.329696 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 7.399 (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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -354.581589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.581589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.676858 (E_RNA) where: Base-Base interactions energy: -256.666 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.105 local terms energy: -103.906605 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -299.662980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.147288 (E_RNA) where: Base-Base interactions energy: -208.720 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.013 local terms energy: -107.414084 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 16.484 (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: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -490.794277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.794277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.714867 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.000 local terms energy: -149.962597 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 5.921 (S_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: 160 Temperature: 0.950000 Total energy: -478.604794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.604794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.799505 (E_RNA) where: Base-Base interactions energy: -327.412 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.006 local terms energy: -155.381655 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -482.452846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.183467 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.001 local terms energy: -157.844091 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -448.774774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.774774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.721991 (E_RNA) where: Base-Base interactions energy: -312.745 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.002 local terms energy: -151.473778 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -457.961579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.961579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.220459 (E_RNA) where: Base-Base interactions energy: -320.321 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.427 local terms energy: -143.472840 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -446.919919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.919919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.002986 (E_RNA) where: Base-Base interactions energy: -310.366 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.001 local terms energy: -146.635725 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -442.714750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.714750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.373299 (E_RNA) where: Base-Base interactions energy: -315.305 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.003 local terms energy: -133.065919 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -433.347108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.347108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.787584 (E_RNA) where: Base-Base interactions energy: -305.770 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.589 local terms energy: -131.428703 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -378.711927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.711927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.767058 (E_RNA) where: Base-Base interactions energy: -269.327 where: short stacking energy: -107.515 Base-Backbone interact. energy: -0.012 local terms energy: -116.428862 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -326.309838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.309838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.261440 (E_RNA) where: Base-Base interactions energy: -223.326 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.670 local terms energy: -116.265873 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 13.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -489.818889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.818889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284105 (E_RNA) where: Base-Base interactions energy: -333.586 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.294 local terms energy: -161.717741 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -475.908038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.908038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.087638 (E_RNA) where: Base-Base interactions energy: -331.910 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.021 local terms energy: -148.156568 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -482.247258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.247258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.464074 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.601 local terms energy: -157.342749 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -467.144306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.144306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.635391 (E_RNA) where: Base-Base interactions energy: -332.306 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.148 local terms energy: -140.181413 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -442.103902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.103902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.070733 (E_RNA) where: Base-Base interactions energy: -317.484 where: short stacking energy: -140.242 Base-Backbone interact. energy: -0.001 local terms energy: -138.013188 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -449.706057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.706057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.908883 (E_RNA) where: Base-Base interactions energy: -306.281 where: short stacking energy: -129.264 Base-Backbone interact. energy: -0.001 local terms energy: -147.740320 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -429.827378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.827378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.980581 (E_RNA) where: Base-Base interactions energy: -304.597 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.002 local terms energy: -134.380883 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 9.153 (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: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -429.445374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.445374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.210990 (E_RNA) where: Base-Base interactions energy: -305.820 where: short stacking energy: -136.911 Base-Backbone interact. energy: -0.027 local terms energy: -128.363124 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -406.416646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.416646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.415453 (E_RNA) where: Base-Base interactions energy: -285.695 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.003 local terms energy: -124.717850 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -300.289172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.289172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.705802 (E_RNA) where: Base-Base interactions energy: -212.042 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.284 local terms energy: -107.379639 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 19.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -502.210331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.460924 (E_RNA) where: Base-Base interactions energy: -345.116 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.041 local terms energy: -162.304382 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -466.897641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.897641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659847 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.419 local terms energy: -146.867698 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -480.033223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.033223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.921837 (E_RNA) where: Base-Base interactions energy: -329.385 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.009 local terms energy: -156.528107 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 5.889 (S_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: -469.103257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.103257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.332683 (E_RNA) where: Base-Base interactions energy: -321.630 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.000 local terms energy: -152.702528 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -440.577026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.577026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.278428 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -128.030 Base-Backbone interact. energy: -0.281 local terms energy: -138.697534 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 5.701 (S_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: 162 Temperature: 1.150000 Total energy: -430.936901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.936901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.711533 (E_RNA) where: Base-Base interactions energy: -317.145 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.428 local terms energy: -128.138743 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 14.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -436.340292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.340292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.238355 (E_RNA) where: Base-Base interactions energy: -306.233 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.291 local terms energy: -137.714584 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -421.267779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.267779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.062262 (E_RNA) where: Base-Base interactions energy: -288.462 where: short stacking energy: -123.604 Base-Backbone interact. energy: -0.152 local terms energy: -136.447937 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 3.794 (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: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -399.022913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.022913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.715719 (E_RNA) where: Base-Base interactions energy: -274.085 where: short stacking energy: -120.633 Base-Backbone interact. energy: 0.108 local terms energy: -131.738187 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -311.260111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.260111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.299174 (E_RNA) where: Base-Base interactions energy: -213.566 where: short stacking energy: -89.664 Base-Backbone interact. energy: -0.035 local terms energy: -106.698311 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -494.390201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.390201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952669 (E_RNA) where: Base-Base interactions energy: -344.051 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.000 local terms energy: -156.145847 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -475.462343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.462343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.089219 (E_RNA) where: Base-Base interactions energy: -325.984 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.610 local terms energy: -152.495958 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -482.817429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.817429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.301140 (E_RNA) where: Base-Base interactions energy: -325.434 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.159 local terms energy: -162.708370 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -456.185580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.185580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.418829 (E_RNA) where: Base-Base interactions energy: -327.276 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.012 local terms energy: -134.130751 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -469.432287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.432287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.556782 (E_RNA) where: Base-Base interactions energy: -328.173 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.307 local terms energy: -146.184911 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -450.875853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.875853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.822364 (E_RNA) where: Base-Base interactions energy: -317.911 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.305 local terms energy: -141.606003 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 8.947 (S_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: 163 Temperature: 1.200000 Total energy: -435.965578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.965578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.037911 (E_RNA) where: Base-Base interactions energy: -303.762 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.001 local terms energy: -147.275034 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 15.072 (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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -440.400709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.400709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.264920 (E_RNA) where: Base-Base interactions energy: -299.622 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.051 local terms energy: -145.591976 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 4.864 (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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -392.668267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.668267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.365993 (E_RNA) where: Base-Base interactions energy: -275.297 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.440 local terms energy: -122.629072 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -284.939597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.939597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.158707 (E_RNA) where: Base-Base interactions energy: -197.392 where: short stacking energy: -82.248 Base-Backbone interact. energy: -2.565 local terms energy: -102.200872 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 17.219 (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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -488.865951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.865951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.113717 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.003 local terms energy: -155.609611 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 5.248 (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: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -477.138857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.138857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.755755 (E_RNA) where: Base-Base interactions energy: -329.219 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.474 local terms energy: -152.062603 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -474.396527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.396527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063228 (E_RNA) where: Base-Base interactions energy: -330.516 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.216 local terms energy: -150.330651 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -464.260484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.260484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826488 (E_RNA) where: Base-Base interactions energy: -321.736 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.010 local terms energy: -146.079995 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -470.976145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.976145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.429953 (E_RNA) where: Base-Base interactions energy: -326.276 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.279 local terms energy: -150.874759 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 6.454 (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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -451.648407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.648407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.048810 (E_RNA) where: Base-Base interactions energy: -313.006 where: short stacking energy: -132.900 Base-Backbone interact. energy: 2.191 local terms energy: -146.234460 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -429.330820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.330820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.112551 (E_RNA) where: Base-Base interactions energy: -297.081 where: short stacking energy: -133.231 Base-Backbone interact. energy: -0.002 local terms energy: -138.029814 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -424.689698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.689698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.306735 (E_RNA) where: Base-Base interactions energy: -296.846 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.829 local terms energy: -143.632029 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 16.617 (S_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: 164 Temperature: 1.300000 Total energy: -374.243022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.243022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.692354 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.608 local terms energy: -123.273938 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -312.135968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.135968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.887958 (E_RNA) where: Base-Base interactions energy: -221.160 where: short stacking energy: -97.550 Base-Backbone interact. energy: -0.257 local terms energy: -108.470972 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 17.752 (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: 165 Temperature: 0.900000 Total energy: -487.980451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.980451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.836511 (E_RNA) where: Base-Base interactions energy: -334.102 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.287 local terms energy: -159.447450 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -48.338 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -482.955854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.955854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662657 (E_RNA) where: Base-Base interactions energy: -332.033 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.001 local terms energy: -156.629246 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 5.707 (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: 165 Temperature: 1.000000 Total energy: -473.878480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.878480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.570718 (E_RNA) where: Base-Base interactions energy: -320.569 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.077 local terms energy: -157.924289 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.014 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -475.665791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.665791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.898741 (E_RNA) where: Base-Base interactions energy: -335.693 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.002 local terms energy: -145.821150 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -453.886250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.886250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.547540 (E_RNA) where: Base-Base interactions energy: -313.040 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.389 local terms energy: -146.118080 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -436.072554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.072554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.041188 (E_RNA) where: Base-Base interactions energy: -302.646 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.117 local terms energy: -138.277688 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -421.361362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.361362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.900581 (E_RNA) where: Base-Base interactions energy: -287.404 where: short stacking energy: -121.406 Base-Backbone interact. energy: -0.011 local terms energy: -140.486397 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 6.539 (S_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: 165 Temperature: 1.250000 Total energy: -380.462521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.462521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.016537 (E_RNA) where: Base-Base interactions energy: -269.760 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.342 local terms energy: -118.526839 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -405.191539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.191539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.249992 (E_RNA) where: Base-Base interactions energy: -292.425 where: short stacking energy: -131.685 Base-Backbone interact. energy: -0.708 local terms energy: -129.117187 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 17.058 (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: 165 Temperature: 1.350000 Total energy: -347.131191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.131191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.453513 (E_RNA) where: Base-Base interactions energy: -248.080 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.502 local terms energy: -108.872413 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 10.322 (S_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: 166 Temperature: 0.900000 Total energy: -483.500232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.500232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.814293 (E_RNA) where: Base-Base interactions energy: -334.389 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.000 local terms energy: -154.424583 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 5.314 (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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -492.868098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.348612 (E_RNA) where: Base-Base interactions energy: -337.923 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.061 local terms energy: -160.363835 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -473.452250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.015450 (E_RNA) where: Base-Base interactions energy: -326.108 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.061 local terms energy: -152.846433 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -463.710360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.710360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.547700 (E_RNA) where: Base-Base interactions energy: -331.101 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.006 local terms energy: -138.440363 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -468.025610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.025610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376921 (E_RNA) where: Base-Base interactions energy: -317.145 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.280 local terms energy: -155.952473 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -439.711702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.711702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210456 (E_RNA) where: Base-Base interactions energy: -304.225 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.000 local terms energy: -141.984871 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -405.580903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.580903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.856287 (E_RNA) where: Base-Base interactions energy: -278.137 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.169 local terms energy: -131.550265 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -409.416501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.416501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.460821 (E_RNA) where: Base-Base interactions energy: -287.218 where: short stacking energy: -127.419 Base-Backbone interact. energy: 0.913 local terms energy: -130.793894 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -404.541576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.541576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.715413 (E_RNA) where: Base-Base interactions energy: -280.572 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.017 local terms energy: -138.288951 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 14.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -356.673795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.673795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.522182 (E_RNA) where: Base-Base interactions energy: -249.055 where: short stacking energy: -112.842 Base-Backbone interact. energy: -0.080 local terms energy: -117.387195 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 9.848 (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: 167 Temperature: 0.900000 Total energy: -487.963885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.963885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.690206 (E_RNA) where: Base-Base interactions energy: -337.738 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.951752 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -486.427773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.427773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.912548 (E_RNA) where: Base-Base interactions energy: -328.248 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.002 local terms energy: -163.662154 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.266 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: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -477.085896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.085896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.122548 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.002 local terms energy: -151.317461 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 5.037 (S_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: 167 Temperature: 1.050000 Total energy: -468.733603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.733603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.162567 (E_RNA) where: Base-Base interactions energy: -328.439 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.000 local terms energy: -146.723791 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -461.101958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.101958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.248643 (E_RNA) where: Base-Base interactions energy: -314.651 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.196 local terms energy: -150.401699 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -433.140359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.140359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.599944 (E_RNA) where: Base-Base interactions energy: -298.274 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.004 local terms energy: -140.321643 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -46.142 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -408.548107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.548107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.239675 (E_RNA) where: Base-Base interactions energy: -286.959 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.291 local terms energy: -127.990020 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -418.054977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.054977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.285969 (E_RNA) where: Base-Base interactions energy: -282.268 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.049 local terms energy: -151.541581 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -394.184412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.184412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.042178 (E_RNA) where: Base-Base interactions energy: -280.097 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.035 local terms energy: -125.909759 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 11.858 (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: 167 Temperature: 1.350000 Total energy: -351.927502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.927502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.634178 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.140 local terms energy: -120.036747 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -484.936571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.936571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.115250 (E_RNA) where: Base-Base interactions energy: -340.626 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.425 local terms energy: -150.716079 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -474.407964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.407964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.099479 (E_RNA) where: Base-Base interactions energy: -331.413 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.283 local terms energy: -150.404129 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 7.692 (S_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: 168 Temperature: 1.000000 Total energy: -489.541911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.484949 (E_RNA) where: Base-Base interactions energy: -325.120 where: short stacking energy: -142.698 Base-Backbone interact. energy: -1.213 local terms energy: -169.152051 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 5.943 (S_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: 168 Temperature: 1.050000 Total energy: -472.335646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.335646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.096179 (E_RNA) where: Base-Base interactions energy: -322.146 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.007 local terms energy: -155.942349 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -448.206823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.228121 (E_RNA) where: Base-Base interactions energy: -313.359 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.001 local terms energy: -139.868148 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -452.421567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.421567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.840016 (E_RNA) where: Base-Base interactions energy: -318.149 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.281 local terms energy: -141.289419 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -420.651249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.651249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.621400 (E_RNA) where: Base-Base interactions energy: -298.034 where: short stacking energy: -118.644 Base-Backbone interact. energy: 1.465 local terms energy: -131.053231 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -386.670831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.670831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.671586 (E_RNA) where: Base-Base interactions energy: -266.955 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.363 local terms energy: -135.113786 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -375.582872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.582872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.550808 (E_RNA) where: Base-Base interactions energy: -267.630 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.215 local terms energy: -119.078963 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -387.908682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.908682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.906728 (E_RNA) where: Base-Base interactions energy: -283.130 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.009 local terms energy: -112.767560 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -486.788009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.336607 (E_RNA) where: Base-Base interactions energy: -343.659 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.069 local terms energy: -151.543531 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -489.209394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.209394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995380 (E_RNA) where: Base-Base interactions energy: -337.448 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.001 local terms energy: -157.546550 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. 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: -471.569547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.569547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.492808 (E_RNA) where: Base-Base interactions energy: -322.628 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.920 local terms energy: -153.944419 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -472.926874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.926874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.048609 (E_RNA) where: Base-Base interactions energy: -327.894 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.395 local terms energy: -150.841771 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -458.170598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.170598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.900611 (E_RNA) where: Base-Base interactions energy: -315.117 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.001 local terms energy: -146.783283 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -443.323895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.323895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.879073 (E_RNA) where: Base-Base interactions energy: -311.174 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.000 local terms energy: -137.533004 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -398.117489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.117489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.584515 (E_RNA) where: Base-Base interactions energy: -277.148 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.733 local terms energy: -125.746062 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 5.467 (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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -402.180304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.180304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.081411 (E_RNA) where: Base-Base interactions energy: -273.095 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.225 local terms energy: -141.761199 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 12.901 (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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -351.688499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.721157 (E_RNA) where: Base-Base interactions energy: -256.005 where: short stacking energy: -114.239 Base-Backbone interact. energy: -0.718 local terms energy: -124.234664 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 29.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -377.470618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.482514 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.005 local terms energy: -125.201281 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -496.674744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.674744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.433714 (E_RNA) where: Base-Base interactions energy: -345.332 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.003 local terms energy: -157.098661 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 5.759 (S_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: 170 Temperature: 0.950000 Total energy: -487.546360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.546360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.434534 (E_RNA) where: Base-Base interactions energy: -344.956 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.394 local terms energy: -149.084493 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 6.888 (S_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: 170 Temperature: 1.000000 Total energy: -473.800981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.800981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.649514 (E_RNA) where: Base-Base interactions energy: -334.661 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.148 local terms energy: -146.640831 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -453.089691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.089691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.637686 (E_RNA) where: Base-Base interactions energy: -313.331 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.588 local terms energy: -146.349384 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -461.837279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.837279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.653228 (E_RNA) where: Base-Base interactions energy: -324.910 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.002 local terms energy: -140.741376 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -445.991439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.991439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326826 (E_RNA) where: Base-Base interactions energy: -303.753 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.028 local terms energy: -146.545517 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.337 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -400.017977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.017977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.532309 (E_RNA) where: Base-Base interactions energy: -283.980 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.042 local terms energy: -130.825183 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 13.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -411.782837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.782837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.269984 (E_RNA) where: Base-Base interactions energy: -274.283 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.152 local terms energy: -141.834856 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -44.675 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -355.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.535932 (E_RNA) where: Base-Base interactions energy: -238.883 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.002 local terms energy: -122.651029 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -327.685584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.685584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.790303 (E_RNA) where: Base-Base interactions energy: -213.931 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.292 local terms energy: -125.429280 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -494.057091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.054007 (E_RNA) where: Base-Base interactions energy: -340.567 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.000 local terms energy: -159.486871 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -480.837377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.837377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.781761 (E_RNA) where: Base-Base interactions energy: -337.819 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.487 local terms energy: -149.649288 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -472.204515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.204515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.645303 (E_RNA) where: Base-Base interactions energy: -325.938 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.001 local terms energy: -152.069487 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -478.699724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.699724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.151591 (E_RNA) where: Base-Base interactions energy: -327.272 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.280 local terms energy: -157.599076 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -467.092874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.772970 (E_RNA) where: Base-Base interactions energy: -317.435 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.009 local terms energy: -153.328749 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -460.387034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.387034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.254765 (E_RNA) where: Base-Base interactions energy: -328.240 where: short stacking energy: -138.874 Base-Backbone interact. energy: -0.021 local terms energy: -135.993847 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 3.868 (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: 171 Temperature: 1.200000 Total energy: -395.614480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.614480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.651449 (E_RNA) where: Base-Base interactions energy: -300.302 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.719 local terms energy: -108.630560 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -423.568418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.568418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.465534 (E_RNA) where: Base-Base interactions energy: -300.704 where: short stacking energy: -125.334 Base-Backbone interact. energy: 0.275 local terms energy: -129.036637 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -45.337 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: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -356.900488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.900488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.532789 (E_RNA) where: Base-Base interactions energy: -240.408 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.849 local terms energy: -123.275346 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -357.153103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.153103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.166419 (E_RNA) where: Base-Base interactions energy: -239.225 where: short stacking energy: -108.589 Base-Backbone interact. energy: -0.819 local terms energy: -127.369760 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -501.812669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.868727 (E_RNA) where: Base-Base interactions energy: -340.083 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.001 local terms energy: -167.785072 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -473.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.475283 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.005 local terms energy: -139.163533 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -478.770221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.127373 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.001 local terms energy: -142.612452 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -463.941007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.941007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.188318 (E_RNA) where: Base-Base interactions energy: -325.099 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.009 local terms energy: -143.817979 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -470.432373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.432373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.466662 (E_RNA) where: Base-Base interactions energy: -324.584 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.002 local terms energy: -152.881344 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.165 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -449.852531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.852531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.888879 (E_RNA) where: Base-Base interactions energy: -305.464 where: short stacking energy: -133.598 Base-Backbone interact. energy: -0.537 local terms energy: -149.476743 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -432.554812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.554812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.435171 (E_RNA) where: Base-Base interactions energy: -292.043 where: short stacking energy: -137.522 Base-Backbone interact. energy: 0.199 local terms energy: -144.591523 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -402.292281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.292281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.026777 (E_RNA) where: Base-Base interactions energy: -289.097 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.019 local terms energy: -126.023195 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 12.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -377.661302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.661302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.625086 (E_RNA) where: Base-Base interactions energy: -256.884 where: short stacking energy: -118.077 Base-Backbone interact. energy: -0.003 local terms energy: -127.301559 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -334.744398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.210772 (E_RNA) where: Base-Base interactions energy: -233.088 where: short stacking energy: -98.112 Base-Backbone interact. energy: -1.086 local terms energy: -111.037226 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 10.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -495.638031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.638031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.964771 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -144.788 Base-Backbone interact. energy: -0.148 local terms energy: -163.860017 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -486.472364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.472364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.733264 (E_RNA) where: Base-Base interactions energy: -337.927 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.173 local terms energy: -153.633362 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 5.261 (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: 173 Temperature: 1.000000 Total energy: -468.169596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.169596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.867980 (E_RNA) where: Base-Base interactions energy: -322.104 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.585 local terms energy: -150.178790 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -45.535 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: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -476.917420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.917420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.335942 (E_RNA) where: Base-Base interactions energy: -328.926 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.000 local terms energy: -154.442709 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -473.272569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.272569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.010872 (E_RNA) where: Base-Base interactions energy: -328.425 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.016 local terms energy: -151.570443 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -448.371217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.371217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.899462 (E_RNA) where: Base-Base interactions energy: -310.775 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.022 local terms energy: -141.102236 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -438.031849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.031849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.240135 (E_RNA) where: Base-Base interactions energy: -304.400 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.025 local terms energy: -138.814996 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 5.208 (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: 173 Temperature: 1.250000 Total energy: -395.271896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.271896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.621394 (E_RNA) where: Base-Base interactions energy: -276.879 where: short stacking energy: -125.118 Base-Backbone interact. energy: -1.006 local terms energy: -132.736674 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -388.446121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.479721 (E_RNA) where: Base-Base interactions energy: -272.388 where: short stacking energy: -103.881 Base-Backbone interact. energy: -0.070 local terms energy: -123.021750 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -37.008 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -333.485504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.485504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.675901 (E_RNA) where: Base-Base interactions energy: -220.592 where: short stacking energy: -89.919 Base-Backbone interact. energy: -0.280 local terms energy: -124.804035 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 12.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -491.009766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.009766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042431 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.576 local terms energy: -163.067103 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -482.044804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.044804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.890136 (E_RNA) where: Base-Base interactions energy: -333.032 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.001 local terms energy: -153.857987 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -474.229354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.229354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101566 (E_RNA) where: Base-Base interactions energy: -329.398 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.577 local terms energy: -149.334528 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -459.649007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.649007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.049507 (E_RNA) where: Base-Base interactions energy: -309.479 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.003 local terms energy: -156.567629 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 6.400 (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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -463.303188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.303188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.126839 (E_RNA) where: Base-Base interactions energy: -323.128 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.021 local terms energy: -143.977915 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -444.571332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.571332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.951492 (E_RNA) where: Base-Base interactions energy: -314.255 where: short stacking energy: -138.232 Base-Backbone interact. energy: -0.001 local terms energy: -137.618891 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -428.082576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.082576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.758400 (E_RNA) where: Base-Base interactions energy: -307.479 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.326 local terms energy: -124.953292 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 4.676 (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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -400.882143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.882143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.662741 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.237 local terms energy: -138.220044 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 13.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -358.499376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.499376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.205758 (E_RNA) where: Base-Base interactions energy: -254.784 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.307 local terms energy: -114.148308 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 10.706 (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: 174 Temperature: 1.350000 Total energy: -371.225095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.225095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.038430 (E_RNA) where: Base-Base interactions energy: -256.649 where: short stacking energy: -118.082 Base-Backbone interact. energy: -1.034 local terms energy: -117.355883 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -3.088 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -490.413322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.413322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.157546 (E_RNA) where: Base-Base interactions energy: -338.441 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.741 local terms energy: -155.975317 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 4.744 (S_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: -489.699342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.699342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.288205 (E_RNA) where: Base-Base interactions energy: -334.684 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.015 local terms energy: -160.588954 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -483.092750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.092750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396764 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.000 local terms energy: -150.811083 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -472.585546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.585546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.988607 (E_RNA) where: Base-Base interactions energy: -328.360 where: short stacking energy: -142.676 Base-Backbone interact. energy: 0.783 local terms energy: -150.411513 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.187 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -466.826569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.826569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.337334 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.862 local terms energy: -150.007068 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -438.978335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.978335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.739731 (E_RNA) where: Base-Base interactions energy: -309.591 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.757 local terms energy: -133.703283 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -448.234216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.234216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.109378 (E_RNA) where: Base-Base interactions energy: -305.949 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.001 local terms energy: -147.159420 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -382.195814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.195814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.728929 (E_RNA) where: Base-Base interactions energy: -274.940 where: short stacking energy: -111.526 Base-Backbone interact. energy: -0.553 local terms energy: -117.235284 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -390.845236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.845236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.754161 (E_RNA) where: Base-Base interactions energy: -270.723 where: short stacking energy: -130.152 Base-Backbone interact. energy: 0.024 local terms energy: -136.054817 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 15.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -343.809313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.809313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.671742 (E_RNA) where: Base-Base interactions energy: -235.821 where: short stacking energy: -101.677 Base-Backbone interact. energy: -0.007 local terms energy: -120.843915 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 12.862 (S_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: 176 Temperature: 0.900000 Total energy: -492.601252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.601252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.850074 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.217 local terms energy: -156.001953 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -486.879844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.879844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.879691 (E_RNA) where: Base-Base interactions energy: -335.217 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.062 local terms energy: -156.600495 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 5.000 (S_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: -459.847387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.847387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.932004 (E_RNA) where: Base-Base interactions energy: -321.312 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.772 local terms energy: -143.847758 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -455.486340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.486340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.853668 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.299 local terms energy: -135.516172 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -454.024198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.909703 (E_RNA) where: Base-Base interactions energy: -322.932 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.399 local terms energy: -137.578147 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -449.064594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.064594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.496612 (E_RNA) where: Base-Base interactions energy: -304.085 where: short stacking energy: -129.207 Base-Backbone interact. energy: 0.520 local terms energy: -150.931605 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -39.292 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -449.502499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.502499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.770712 (E_RNA) where: Base-Base interactions energy: -308.786 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.001 local terms energy: -146.983364 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -411.079220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.079220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.423127 (E_RNA) where: Base-Base interactions energy: -281.374 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.656 local terms energy: -134.393418 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -355.883272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.883272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172410 (E_RNA) where: Base-Base interactions energy: -252.725 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.459 local terms energy: -113.988349 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 11.289 (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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -391.141322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.141322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.051375 (E_RNA) where: Base-Base interactions energy: -278.574 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.488 local terms energy: -125.302399 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -488.086583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.086583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.402675 (E_RNA) where: Base-Base interactions energy: -336.522 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.294 local terms energy: -156.587360 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -491.771122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.771122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.920777 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.745 local terms energy: -161.013947 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 6.150 (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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -475.134836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.134836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.601274 (E_RNA) where: Base-Base interactions energy: -324.703 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.156 local terms energy: -155.988396 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -459.042295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.042295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.944142 (E_RNA) where: Base-Base interactions energy: -317.247 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.001 local terms energy: -147.932450 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 5.902 (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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -445.828904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.828904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.190861 (E_RNA) where: Base-Base interactions energy: -306.236 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.654 local terms energy: -146.190062 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -436.768357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.768357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.676967 (E_RNA) where: Base-Base interactions energy: -306.935 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.578 local terms energy: -138.164044 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -416.304842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.304842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.611973 (E_RNA) where: Base-Base interactions energy: -275.863 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.069 local terms energy: -146.679848 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 6.307 (S_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: -420.238628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.238628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.467616 (E_RNA) where: Base-Base interactions energy: -301.573 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.168 local terms energy: -121.727127 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -357.228863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.228863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.941739 (E_RNA) where: Base-Base interactions energy: -247.724 where: short stacking energy: -118.237 Base-Backbone interact. energy: -0.116 local terms energy: -117.404650 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -377.971842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.971842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.855372 (E_RNA) where: Base-Base interactions energy: -262.096 where: short stacking energy: -122.770 Base-Backbone interact. energy: -0.894 local terms energy: -130.990813 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 15.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -495.171261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.171261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.965794 (E_RNA) where: Base-Base interactions energy: -339.288 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.001 local terms energy: -160.886718 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -483.710768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.710768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.953513 (E_RNA) where: Base-Base interactions energy: -322.880 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.074 local terms energy: -165.998937 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 5.243 (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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -481.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572797 (E_RNA) where: Base-Base interactions energy: -330.036 where: short stacking energy: -149.250 Base-Backbone interact. energy: 4.235 local terms energy: -161.772389 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -452.045148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.478720 (E_RNA) where: Base-Base interactions energy: -324.277 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.001 local terms energy: -134.347173 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -458.042650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.042650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.922481 (E_RNA) where: Base-Base interactions energy: -322.182 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.055 local terms energy: -140.685660 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 4.880 (S_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: -437.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.556267 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.002 local terms energy: -139.022615 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -450.526190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.306577 (E_RNA) where: Base-Base interactions energy: -316.588 where: short stacking energy: -134.740 Base-Backbone interact. energy: -0.042 local terms energy: -137.676984 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -419.959674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.959674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.760747 (E_RNA) where: Base-Base interactions energy: -296.438 where: short stacking energy: -116.266 Base-Backbone interact. energy: -0.589 local terms energy: -128.733810 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -391.145304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.145304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.884617 (E_RNA) where: Base-Base interactions energy: -289.446 where: short stacking energy: -119.169 Base-Backbone interact. energy: 2.613 local terms energy: -117.868349 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -318.744972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.744972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.217586 (E_RNA) where: Base-Base interactions energy: -219.944 where: short stacking energy: -97.750 Base-Backbone interact. energy: -0.020 local terms energy: -110.860088 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 11.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -494.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.221808 (E_RNA) where: Base-Base interactions energy: -336.196 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.002 local terms energy: -164.023975 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -493.249866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.249866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491542 (E_RNA) where: Base-Base interactions energy: -342.732 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.006 local terms energy: -155.753293 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 5.242 (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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -480.155498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.155498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.381780 (E_RNA) where: Base-Base interactions energy: -335.439 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.005 local terms energy: -150.316382 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -462.388243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.388243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.922163 (E_RNA) where: Base-Base interactions energy: -323.296 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.010 local terms energy: -143.616021 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 4.534 (S_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: 179 Temperature: 1.100000 Total energy: -432.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.476829 (E_RNA) where: Base-Base interactions energy: -300.668 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.002 local terms energy: -136.805976 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -42.628 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: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -466.456081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.456081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.085428 (E_RNA) where: Base-Base interactions energy: -327.471 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.170 local terms energy: -143.444471 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.409 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -456.904683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.904683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491257 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.002 local terms energy: -142.303170 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -47.445 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: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -431.923146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.923146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.035691 (E_RNA) where: Base-Base interactions energy: -292.398 where: short stacking energy: -133.944 Base-Backbone interact. energy: -0.008 local terms energy: -143.629265 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -391.791071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.791071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.964629 (E_RNA) where: Base-Base interactions energy: -276.991 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.911 local terms energy: -125.062002 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 11.174 (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: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -352.438909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.438909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.519253 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.006 local terms energy: -124.897950 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 19.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -496.904276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.202422 (E_RNA) where: Base-Base interactions energy: -342.514 where: short stacking energy: -156.385 Base-Backbone interact. energy: -1.177 local terms energy: -159.511177 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -484.390784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.390784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.519887 (E_RNA) where: Base-Base interactions energy: -342.109 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.001 local terms energy: -148.409512 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -483.376473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.950998 (E_RNA) where: Base-Base interactions energy: -335.105 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.297 local terms energy: -153.548610 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -475.699207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.699207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.067685 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.032 local terms energy: -151.921948 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -479.775977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.775977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108518 (E_RNA) where: Base-Base interactions energy: -324.761 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.637 local terms energy: -158.710432 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 4.333 (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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -444.007223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.007223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.908288 (E_RNA) where: Base-Base interactions energy: -311.606 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.471 local terms energy: -137.830780 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -42.037 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -435.183794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.183794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.762418 (E_RNA) where: Base-Base interactions energy: -291.158 where: short stacking energy: -131.814 Base-Backbone interact. energy: -0.069 local terms energy: -149.535430 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -440.957785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.957785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.173211 (E_RNA) where: Base-Base interactions energy: -317.476 where: short stacking energy: -131.293 Base-Backbone interact. energy: -0.042 local terms energy: -128.654687 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. 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: -392.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.859640 (E_RNA) where: Base-Base interactions energy: -275.662 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.002 local terms energy: -129.413797 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -356.165676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.165676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.068307 (E_RNA) where: Base-Base interactions energy: -242.950 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.170 local terms energy: -121.949016 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -495.072451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.072451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.654559 (E_RNA) where: Base-Base interactions energy: -334.325 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.001 local terms energy: -166.328818 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 5.582 (S_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: 181 Temperature: 0.950000 Total energy: -473.165108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.165108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.630181 (E_RNA) where: Base-Base interactions energy: -317.108 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.731 local terms energy: -161.755584 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -481.150628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.764533 (E_RNA) where: Base-Base interactions energy: -330.666 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.001 local terms energy: -155.097398 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 4.614 (S_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: 181 Temperature: 1.050000 Total energy: -469.106847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.106847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.809788 (E_RNA) where: Base-Base interactions energy: -322.787 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.827 local terms energy: -153.196103 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 7.703 (S_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: 181 Temperature: 1.100000 Total energy: -456.021902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.828308 (E_RNA) where: Base-Base interactions energy: -323.728 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.002 local terms energy: -138.024579 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -438.279609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.279609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.698009 (E_RNA) where: Base-Base interactions energy: -311.635 where: short stacking energy: -122.949 Base-Backbone interact. energy: -0.003 local terms energy: -133.060456 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -436.815650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.815650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.627757 (E_RNA) where: Base-Base interactions energy: -311.030 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.572 local terms energy: -131.025591 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -431.452066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.452066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.729454 (E_RNA) where: Base-Base interactions energy: -302.668 where: short stacking energy: -130.985 Base-Backbone interact. energy: 0.044 local terms energy: -135.105321 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -373.138228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.138228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.802971 (E_RNA) where: Base-Base interactions energy: -262.614 where: short stacking energy: -112.772 Base-Backbone interact. energy: -1.054 local terms energy: -129.751495 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 17.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -339.223015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.223015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.910948 (E_RNA) where: Base-Base interactions energy: -220.898 where: short stacking energy: -95.964 Base-Backbone interact. energy: -0.440 local terms energy: -130.980107 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 12.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -487.728902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.728902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.937067 (E_RNA) where: Base-Base interactions energy: -333.403 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.275 local terms energy: -159.941130 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -481.526488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.526488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.388566 (E_RNA) where: Base-Base interactions energy: -334.063 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.001 local terms energy: -153.324955 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -480.838871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.838871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.196207 (E_RNA) where: Base-Base interactions energy: -321.266 where: short stacking energy: -133.899 Base-Backbone interact. energy: -0.239 local terms energy: -164.690408 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -467.404440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.404440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.748663 (E_RNA) where: Base-Base interactions energy: -324.495 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.002 local terms energy: -147.251781 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -468.775689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.775689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.899784 (E_RNA) where: Base-Base interactions energy: -324.153 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.813 local terms energy: -149.196439 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -453.258843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.258843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.579760 (E_RNA) where: Base-Base interactions energy: -311.133 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.011 local terms energy: -147.436362 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 5.321 (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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -434.282531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.282531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.396406 (E_RNA) where: Base-Base interactions energy: -299.680 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.003 local terms energy: -139.713387 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -45.595 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -417.255628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.255628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.614003 (E_RNA) where: Base-Base interactions energy: -292.906 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.068 local terms energy: -128.639866 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -363.223146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.223146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.989255 (E_RNA) where: Base-Base interactions energy: -251.774 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.002 local terms energy: -128.213379 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 16.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -357.861650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.861650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.097177 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -118.550 Base-Backbone interact. energy: -1.270 local terms energy: -109.162357 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -498.641724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.641724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327712 (E_RNA) where: Base-Base interactions energy: -341.122 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.180 local terms energy: -163.289182 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -483.899387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981132 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.007 local terms energy: -153.615842 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -478.563906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.563906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.759499 (E_RNA) where: Base-Base interactions energy: -330.133 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.161 local terms energy: -153.465881 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -467.811034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.811034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.306891 (E_RNA) where: Base-Base interactions energy: -329.532 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.559 local terms energy: -144.216415 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 6.496 (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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -469.163305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.163305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.510531 (E_RNA) where: Base-Base interactions energy: -323.084 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.027 local terms energy: -150.398671 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.697 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -447.176981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.176981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.174612 (E_RNA) where: Base-Base interactions energy: -311.879 where: short stacking energy: -131.210 Base-Backbone interact. energy: 0.734 local terms energy: -143.029618 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 6.998 (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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -447.232401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.232401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.971668 (E_RNA) where: Base-Base interactions energy: -306.218 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.149 local terms energy: -145.604639 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -436.694876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.694876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.158890 (E_RNA) where: Base-Base interactions energy: -305.952 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.024 local terms energy: -136.332253 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -385.890068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.890068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.982694 (E_RNA) where: Base-Base interactions energy: -269.490 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.001 local terms energy: -128.491578 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -324.890613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.890613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.134385 (E_RNA) where: Base-Base interactions energy: -225.880 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.050 local terms energy: -116.730623 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 17.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -487.482485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.482485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.777288 (E_RNA) where: Base-Base interactions energy: -341.540 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.001 local terms energy: -152.236189 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 6.295 (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: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -476.147306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.147306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.361640 (E_RNA) where: Base-Base interactions energy: -333.817 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.015 local terms energy: -149.242947 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -476.333499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.333499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.804633 (E_RNA) where: Base-Base interactions energy: -337.313 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.002 local terms energy: -145.489675 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -468.587477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.587477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.187172 (E_RNA) where: Base-Base interactions energy: -323.205 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.021 local terms energy: -150.961205 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -47.803 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -473.032756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.032756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.987863 (E_RNA) where: Base-Base interactions energy: -326.064 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.041 local terms energy: -151.883007 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -435.668773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.668773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.490600 (E_RNA) where: Base-Base interactions energy: -308.862 where: short stacking energy: -139.530 Base-Backbone interact. energy: -0.036 local terms energy: -134.592097 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 7.822 (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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -434.511013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.511013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.847376 (E_RNA) where: Base-Base interactions energy: -308.823 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.038 local terms energy: -129.986460 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -437.133547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.133547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.147926 (E_RNA) where: Base-Base interactions energy: -307.936 where: short stacking energy: -126.745 Base-Backbone interact. energy: -0.281 local terms energy: -133.931187 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -319.386311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.386311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.842594 (E_RNA) where: Base-Base interactions energy: -212.288 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.135 local terms energy: -127.420023 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 20.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -326.159847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.159847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.415028 (E_RNA) where: Base-Base interactions energy: -228.187 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.436 local terms energy: -110.791739 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 13.255 (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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -487.460138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.460138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970432 (E_RNA) where: Base-Base interactions energy: -337.330 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.004 local terms energy: -155.636407 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 5.510 (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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -484.425204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.425204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982683 (E_RNA) where: Base-Base interactions energy: -336.053 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.243 local terms energy: -154.686511 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -468.232443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.232443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.075471 (E_RNA) where: Base-Base interactions energy: -335.746 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.001 local terms energy: -138.498106 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -469.645267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.528654 (E_RNA) where: Base-Base interactions energy: -324.363 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.007 local terms energy: -150.158864 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -472.229288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.776919 (E_RNA) where: Base-Base interactions energy: -330.445 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.001 local terms energy: -148.331532 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -452.500672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.500672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.953699 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -139.308 Base-Backbone interact. energy: 1.648 local terms energy: -148.274978 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -430.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.763023 (E_RNA) where: Base-Base interactions energy: -309.137 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.006 local terms energy: -127.619488 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -427.582042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.582042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.862494 (E_RNA) where: Base-Base interactions energy: -284.125 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.151 local terms energy: -148.586815 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -339.565355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.565355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.936142 (E_RNA) where: Base-Base interactions energy: -237.013 where: short stacking energy: -109.547 Base-Backbone interact. energy: -0.569 local terms energy: -124.354346 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 22.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -309.667493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.667493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.013889 (E_RNA) where: Base-Base interactions energy: -220.322 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.430 local terms energy: -104.261820 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 15.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -494.581730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.581730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.620228 (E_RNA) where: Base-Base interactions energy: -334.555 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.221 local terms energy: -165.338633 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -486.659112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.659112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.392678 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.003 local terms energy: -153.043737 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 6.734 (S_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: 186 Temperature: 1.000000 Total energy: -476.278747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.278747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.613724 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.002 local terms energy: -155.964428 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 3.335 (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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -449.756676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.756676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.431405 (E_RNA) where: Base-Base interactions energy: -313.761 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.002 local terms energy: -141.668710 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -452.075566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.075566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.106592 (E_RNA) where: Base-Base interactions energy: -318.811 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.014 local terms energy: -139.281029 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -449.763447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.763447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.308682 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.409 local terms energy: -141.224579 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 9.545 (S_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: 186 Temperature: 1.200000 Total energy: -445.269435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.710709 (E_RNA) where: Base-Base interactions energy: -301.500 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.856 local terms energy: -149.355219 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.421 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -428.873256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.873256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.054208 (E_RNA) where: Base-Base interactions energy: -303.158 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.003 local terms energy: -131.893357 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -277.044294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.044294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.928394 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.032 local terms energy: -94.645676 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 25.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -331.585391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.585391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.168477 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -100.658 Base-Backbone interact. energy: -1.128 local terms energy: -108.052324 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 18.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -497.303173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.303173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.215766 (E_RNA) where: Base-Base interactions energy: -348.921 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.012 local terms energy: -154.331439 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 5.913 (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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -487.171082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.470366 (E_RNA) where: Base-Base interactions energy: -337.100 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.003 local terms energy: -155.367606 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -478.426027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.272986 (E_RNA) where: Base-Base interactions energy: -330.361 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.165 local terms energy: -153.746732 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -468.199038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.199038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815077 (E_RNA) where: Base-Base interactions energy: -321.038 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.003 local terms energy: -152.774063 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -450.849204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.849204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999023 (E_RNA) where: Base-Base interactions energy: -310.884 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.003 local terms energy: -146.112121 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 6.150 (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: 187 Temperature: 1.150000 Total energy: -454.507075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.507075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.955071 (E_RNA) where: Base-Base interactions energy: -318.598 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.108 local terms energy: -141.248836 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 5.448 (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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -418.978453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.978453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.694372 (E_RNA) where: Base-Base interactions energy: -298.978 where: short stacking energy: -127.950 Base-Backbone interact. energy: -0.930 local terms energy: -125.786411 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -416.790958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.790958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.904556 (E_RNA) where: Base-Base interactions energy: -301.984 where: short stacking energy: -125.466 Base-Backbone interact. energy: -1.190 local terms energy: -120.730884 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 7.114 (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: 187 Temperature: 1.300000 Total energy: -346.227180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.227180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.985974 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.806 local terms energy: -123.116363 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 20.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -344.900688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.900688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.615173 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.371 local terms energy: -125.712211 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -484.231125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.054554 (E_RNA) where: Base-Base interactions energy: -338.682 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.064 local terms energy: -152.308879 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -480.143041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.143041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.071053 (E_RNA) where: Base-Base interactions energy: -337.299 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.007 local terms energy: -148.765274 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 5.928 (S_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: 188 Temperature: 1.000000 Total energy: -486.732913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.732913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.259879 (E_RNA) where: Base-Base interactions energy: -327.530 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.239 local terms energy: -164.490942 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -466.937117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.937117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.530235 (E_RNA) where: Base-Base interactions energy: -318.689 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.591 local terms energy: -153.249594 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -455.643371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.643371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.586112 (E_RNA) where: Base-Base interactions energy: -319.884 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.006 local terms energy: -140.696342 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -447.290763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.290763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.295568 (E_RNA) where: Base-Base interactions energy: -320.486 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.047 local terms energy: -133.761767 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -441.329272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.329272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.697670 (E_RNA) where: Base-Base interactions energy: -297.463 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.013 local terms energy: -149.221895 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -415.344809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.017032 (E_RNA) where: Base-Base interactions energy: -296.801 where: short stacking energy: -131.334 Base-Backbone interact. energy: -0.004 local terms energy: -127.212483 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 8.672 (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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -364.365423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.365423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684943 (E_RNA) where: Base-Base interactions energy: -254.853 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.117 local terms energy: -119.714739 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 10.320 (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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -322.068166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.068166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.606012 (E_RNA) where: Base-Base interactions energy: -237.415 where: short stacking energy: -107.029 Base-Backbone interact. energy: -1.116 local terms energy: -94.075469 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -489.367010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.734853 (E_RNA) where: Base-Base interactions energy: -338.473 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.000 local terms energy: -157.330477 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -481.728503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.728503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.760855 (E_RNA) where: Base-Base interactions energy: -332.064 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.623 local terms energy: -154.072957 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -471.177549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.177549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.648961 (E_RNA) where: Base-Base interactions energy: -317.394 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.314 local terms energy: -158.941277 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -464.859456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.859456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.089113 (E_RNA) where: Base-Base interactions energy: -318.783 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.075 local terms energy: -151.231362 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -44.650 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -462.687853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.687853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268851 (E_RNA) where: Base-Base interactions energy: -322.091 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.001 local terms energy: -145.176789 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 4.581 (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: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -432.816459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.816459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.657706 (E_RNA) where: Base-Base interactions energy: -292.218 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.068 local terms energy: -147.372204 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 6.841 (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: 189 Temperature: 1.200000 Total energy: -430.441425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.441425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.019826 (E_RNA) where: Base-Base interactions energy: -304.401 where: short stacking energy: -120.900 Base-Backbone interact. energy: -0.289 local terms energy: -132.330028 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -401.629194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.629194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770900 (E_RNA) where: Base-Base interactions energy: -288.275 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.389 local terms energy: -126.107753 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -41.189 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -390.608912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.277431 (E_RNA) where: Base-Base interactions energy: -276.196 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.007 local terms energy: -125.379778 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 10.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -322.421331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.421331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.271918 (E_RNA) where: Base-Base interactions energy: -231.245 where: short stacking energy: -101.939 Base-Backbone interact. energy: 1.635 local terms energy: -109.662357 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 16.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -499.828223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.828223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.133545 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.174 local terms energy: -168.918022 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -491.519247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.519247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.580928 (E_RNA) where: Base-Base interactions energy: -341.579 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.027 local terms energy: -155.975450 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -471.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.640828 (E_RNA) where: Base-Base interactions energy: -330.296 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.011 local terms energy: -146.333932 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -465.524007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.524007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.865457 (E_RNA) where: Base-Base interactions energy: -320.439 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.040 local terms energy: -150.386122 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.246 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -460.781701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.781701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.638000 (E_RNA) where: Base-Base interactions energy: -330.597 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.001 local terms energy: -137.039825 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -427.989712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.989712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.789827 (E_RNA) where: Base-Base interactions energy: -297.419 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.342 local terms energy: -137.029049 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -412.067594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.067594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.496617 (E_RNA) where: Base-Base interactions energy: -291.568 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.882 local terms energy: -126.046473 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 6.429 (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: 190 Temperature: 1.250000 Total energy: -371.286555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.286555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.861171 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.543 local terms energy: -122.829623 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 14.575 (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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -421.723338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.723338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.378741 (E_RNA) where: Base-Base interactions energy: -290.308 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.003 local terms energy: -139.067356 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -342.576346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.576346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.101009 (E_RNA) where: Base-Base interactions energy: -227.715 where: short stacking energy: -101.012 Base-Backbone interact. energy: -0.658 local terms energy: -127.727829 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 13.525 (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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -492.171784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.171784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.188235 (E_RNA) where: Base-Base interactions energy: -336.645 where: short stacking energy: -145.169 Base-Backbone interact. energy: -1.413 local terms energy: -160.129757 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.458 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -492.699331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.699331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038651 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -144.162 Base-Backbone interact. energy: 0.631 local terms energy: -155.956442 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -479.204828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.204828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.131213 (E_RNA) where: Base-Base interactions energy: -332.547 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.008 local terms energy: -152.576086 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 5.926 (S_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: -461.554048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.093200 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.001 local terms energy: -143.966953 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -470.273830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.402449 (E_RNA) where: Base-Base interactions energy: -327.879 where: short stacking energy: -134.220 Base-Backbone interact. energy: -0.001 local terms energy: -148.522168 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -442.446736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.446736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.933640 (E_RNA) where: Base-Base interactions energy: -298.310 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.078 local terms energy: -149.545898 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -419.971555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.971555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.212165 (E_RNA) where: Base-Base interactions energy: -305.328 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.006 local terms energy: -121.878464 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -413.446004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.446004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.312379 (E_RNA) where: Base-Base interactions energy: -282.119 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.008 local terms energy: -140.185629 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -368.438130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.438130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.710011 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -112.935 Base-Backbone interact. energy: -0.308 local terms energy: -124.770201 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -314.206521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.206521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.325791 (E_RNA) where: Base-Base interactions energy: -209.041 where: short stacking energy: -97.670 Base-Backbone interact. energy: -1.252 local terms energy: -120.033056 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 16.119 (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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -489.126571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.126571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741199 (E_RNA) where: Base-Base interactions energy: -339.399 where: short stacking energy: -142.157 Base-Backbone interact. energy: 0.016 local terms energy: -155.357370 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -487.514853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.514853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.185707 (E_RNA) where: Base-Base interactions energy: -331.055 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.169 local terms energy: -161.961097 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -475.351321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.351321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562402 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.415 local terms energy: -139.352930 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -465.431255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.431255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.646034 (E_RNA) where: Base-Base interactions energy: -330.350 where: short stacking energy: -148.258 Base-Backbone interact. energy: -0.001 local terms energy: -141.294616 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -464.064411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.064411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.248420 (E_RNA) where: Base-Base interactions energy: -319.805 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.037 local terms energy: -148.406284 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -40.495 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -453.551985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.551985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.800861 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.185 local terms energy: -151.584329 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -427.726652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.726652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.081239 (E_RNA) where: Base-Base interactions energy: -308.428 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.387 local terms energy: -128.266306 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 9.355 (S_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: 192 Temperature: 1.250000 Total energy: -424.914509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.973221 (E_RNA) where: Base-Base interactions energy: -297.892 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.320 local terms energy: -132.761541 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -42.276 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: 192 Temperature: 1.300000 Total energy: -353.777462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.777462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.856795 (E_RNA) where: Base-Base interactions energy: -245.902 where: short stacking energy: -104.386 Base-Backbone interact. energy: -0.052 local terms energy: -123.902674 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 16.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -302.731881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.731881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.791283 (E_RNA) where: Base-Base interactions energy: -195.803 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.225 local terms energy: -124.763805 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 18.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -500.850270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.566290 (E_RNA) where: Base-Base interactions energy: -345.526 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.517 local terms energy: -160.523647 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 5.716 (S_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: 193 Temperature: 0.950000 Total energy: -486.512968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.512968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.109428 (E_RNA) where: Base-Base interactions energy: -331.092 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.012 local terms energy: -161.272545 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -487.105572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.105572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.032043 (E_RNA) where: Base-Base interactions energy: -331.590 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.004 local terms energy: -160.438681 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -470.333602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.333602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.467701 (E_RNA) where: Base-Base interactions energy: -325.385 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.594 local terms energy: -149.489145 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -475.206153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.272426 (E_RNA) where: Base-Base interactions energy: -330.973 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.002 local terms energy: -151.297295 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -433.847562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.847562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.258358 (E_RNA) where: Base-Base interactions energy: -306.511 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.389 local terms energy: -135.357850 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -429.802912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.802912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.825932 (E_RNA) where: Base-Base interactions energy: -299.325 where: short stacking energy: -128.363 Base-Backbone interact. energy: -0.012 local terms energy: -136.488257 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 6.023 (S_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: 193 Temperature: 1.250000 Total energy: -423.308787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.308787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.675545 (E_RNA) where: Base-Base interactions energy: -304.269 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.148 local terms energy: -123.257861 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -361.862206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.527907 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -120.124 Base-Backbone interact. energy: -1.000 local terms energy: -111.895571 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 17.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -313.796736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.796736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.460450 (E_RNA) where: Base-Base interactions energy: -207.624 where: short stacking energy: -80.934 Base-Backbone interact. energy: -0.848 local terms energy: -117.987698 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -495.602216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.602216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.757128 (E_RNA) where: Base-Base interactions energy: -330.998 where: short stacking energy: -142.077 Base-Backbone interact. energy: -1.089 local terms energy: -168.670473 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 5.155 (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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -481.681732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.681732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691272 (E_RNA) where: Base-Base interactions energy: -331.262 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.299 local terms energy: -157.121844 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -481.351274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.351274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.918345 (E_RNA) where: Base-Base interactions energy: -327.421 where: short stacking energy: -144.900 Base-Backbone interact. energy: -1.077 local terms energy: -157.420553 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 4.567 (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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -469.853309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.853309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808652 (E_RNA) where: Base-Base interactions energy: -315.794 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.003 local terms energy: -160.011745 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 5.955 (S_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: 194 Temperature: 1.100000 Total energy: -453.796617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.796617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190390 (E_RNA) where: Base-Base interactions energy: -314.257 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.423 local terms energy: -144.510258 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -446.021069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.021069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.274461 (E_RNA) where: Base-Base interactions energy: -304.476 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.056 local terms energy: -145.742533 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -46.352 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: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -428.818525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.818525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.396674 (E_RNA) where: Base-Base interactions energy: -289.335 where: short stacking energy: -129.113 Base-Backbone interact. energy: -0.624 local terms energy: -145.437550 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -429.711793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.711793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.069073 (E_RNA) where: Base-Base interactions energy: -293.750 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.001 local terms energy: -141.317393 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -378.921956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.921956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.471521 (E_RNA) where: Base-Base interactions energy: -262.738 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.350 local terms energy: -129.383094 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 13.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -307.148239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.148239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561820 (E_RNA) where: Base-Base interactions energy: -220.929 where: short stacking energy: -100.953 Base-Backbone interact. energy: 0.591 local terms energy: -106.224123 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 19.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -490.646021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.646021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.332928 (E_RNA) where: Base-Base interactions energy: -337.106 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.004 local terms energy: -159.222987 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 5.687 (S_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: 195 Temperature: 0.950000 Total energy: -480.549747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.549747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.904471 (E_RNA) where: Base-Base interactions energy: -332.149 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.158 local terms energy: -153.597316 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -46.652 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: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -486.011663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.011663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011262 (E_RNA) where: Base-Base interactions energy: -332.182 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.002 local terms energy: -159.826966 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -474.930109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.930109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040154 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.150 local terms energy: -148.051577 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -461.348332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.348332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.899250 (E_RNA) where: Base-Base interactions energy: -318.184 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.002 local terms energy: -148.713276 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -447.691621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.691621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.877435 (E_RNA) where: Base-Base interactions energy: -311.703 where: short stacking energy: -132.959 Base-Backbone interact. energy: -0.003 local terms energy: -140.171439 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -418.175738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.175738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.200118 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -126.203 Base-Backbone interact. energy: -0.018 local terms energy: -129.305126 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -412.935168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.935168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.164979 (E_RNA) where: Base-Base interactions energy: -271.984 where: short stacking energy: -118.258 Base-Backbone interact. energy: 1.012 local terms energy: -148.192770 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 6.230 (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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -374.768538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.768538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.734544 (E_RNA) where: Base-Base interactions energy: -266.241 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.147 local terms energy: -124.347132 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 15.966 (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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -305.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.881658 (E_RNA) where: Base-Base interactions energy: -205.847 where: short stacking energy: -97.011 Base-Backbone interact. energy: 0.108 local terms energy: -113.142725 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 13.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -486.234848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.234848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.465399 (E_RNA) where: Base-Base interactions energy: -339.625 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.261 local terms energy: -152.579721 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -480.238036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.238036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.357211 (E_RNA) where: Base-Base interactions energy: -333.603 where: short stacking energy: -148.238 Base-Backbone interact. energy: 0.252 local terms energy: -153.302267 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -481.094514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.094514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.379786 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.000 local terms energy: -156.577071 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -476.562929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.562929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.540289 (E_RNA) where: Base-Base interactions energy: -325.367 where: short stacking energy: -142.471 Base-Backbone interact. energy: -1.134 local terms energy: -157.039209 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 6.977 (S_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: 196 Temperature: 1.100000 Total energy: -465.389085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.389085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.361382 (E_RNA) where: Base-Base interactions energy: -321.435 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.002 local terms energy: -149.230206 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -422.399241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.635852 (E_RNA) where: Base-Base interactions energy: -291.904 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.043 local terms energy: -135.689060 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -421.227236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.227236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.946376 (E_RNA) where: Base-Base interactions energy: -286.909 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.299 local terms energy: -140.077557 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -425.107883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.107883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.357314 (E_RNA) where: Base-Base interactions energy: -284.126 where: short stacking energy: -120.143 Base-Backbone interact. energy: 0.823 local terms energy: -147.053989 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -361.911976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.911976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.831772 (E_RNA) where: Base-Base interactions energy: -270.161 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.126 local terms energy: -105.148797 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 12.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -293.872149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.872149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.804586 (E_RNA) where: Base-Base interactions energy: -200.599 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.209 local terms energy: -110.996652 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 17.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -491.876589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.340816 (E_RNA) where: Base-Base interactions energy: -333.190 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.793 local terms energy: -163.358214 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -48.089 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -480.368751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.368751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.801865 (E_RNA) where: Base-Base interactions energy: -327.993 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.004 local terms energy: -156.805415 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 4.433 (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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -479.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038331 (E_RNA) where: Base-Base interactions energy: -331.741 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.460 local terms energy: -153.837667 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -461.619129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.619129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.934045 (E_RNA) where: Base-Base interactions energy: -313.547 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.014 local terms energy: -154.373194 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -464.826823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.826823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.502339 (E_RNA) where: Base-Base interactions energy: -318.482 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.006 local terms energy: -151.014147 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -444.171302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.171302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.865986 (E_RNA) where: Base-Base interactions energy: -306.842 where: short stacking energy: -125.559 Base-Backbone interact. energy: 1.248 local terms energy: -142.271981 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -411.969951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.969951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.251661 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -128.290 Base-Backbone interact. energy: -0.473 local terms energy: -126.989346 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -424.810385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.810385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.688287 (E_RNA) where: Base-Base interactions energy: -290.642 where: short stacking energy: -134.230 Base-Backbone interact. energy: 1.476 local terms energy: -144.522393 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -379.070664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.070664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.200611 (E_RNA) where: Base-Base interactions energy: -267.676 where: short stacking energy: -122.141 Base-Backbone interact. energy: -0.168 local terms energy: -126.356920 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 15.130 (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: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -310.331364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.331364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.280615 (E_RNA) where: Base-Base interactions energy: -204.074 where: short stacking energy: -95.413 Base-Backbone interact. energy: 2.079 local terms energy: -118.286262 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -493.739779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.739779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.830680 (E_RNA) where: Base-Base interactions energy: -338.079 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.157 local terms energy: -161.595510 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 6.091 (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: 198 Temperature: 0.950000 Total energy: -480.718273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.718273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.753745 (E_RNA) where: Base-Base interactions energy: -327.707 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.010 local terms energy: -158.036695 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -477.221039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.221039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.303781 (E_RNA) where: Base-Base interactions energy: -332.388 where: short stacking energy: -145.729 Base-Backbone interact. energy: -0.239 local terms energy: -150.677478 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -463.041341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.041341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.730827 (E_RNA) where: Base-Base interactions energy: -324.367 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.348 local terms energy: -144.016048 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -471.558562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.558562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.106750 (E_RNA) where: Base-Base interactions energy: -325.123 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.003 local terms energy: -151.980217 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -440.878213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.878213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.584942 (E_RNA) where: Base-Base interactions energy: -310.867 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.053 local terms energy: -134.665401 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 4.707 (S_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: 198 Temperature: 1.200000 Total energy: -430.340055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.340055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.722385 (E_RNA) where: Base-Base interactions energy: -294.760 where: short stacking energy: -123.362 Base-Backbone interact. energy: -1.036 local terms energy: -139.926238 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -405.374806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.374806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.530538 (E_RNA) where: Base-Base interactions energy: -285.399 where: short stacking energy: -109.634 Base-Backbone interact. energy: -0.302 local terms energy: -126.217521 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -372.249615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.249615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.792366 (E_RNA) where: Base-Base interactions energy: -277.303 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.541 local terms energy: -110.156931 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 15.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -275.601643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.601643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.425414 (E_RNA) where: Base-Base interactions energy: -177.884 where: short stacking energy: -72.770 Base-Backbone interact. energy: -1.301 local terms energy: -108.240830 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 11.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -490.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.367771 (E_RNA) where: Base-Base interactions energy: -341.434 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.002 local terms energy: -153.931817 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -480.915233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.915233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.768719 (E_RNA) where: Base-Base interactions energy: -338.923 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.325 local terms energy: -147.521057 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.827 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: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -476.532336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.532336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.004966 (E_RNA) where: Base-Base interactions energy: -330.835 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.287 local terms energy: -150.882679 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -469.307955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.307955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.703936 (E_RNA) where: Base-Base interactions energy: -331.312 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.302 local terms energy: -144.090223 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 6.396 (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: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -453.203712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.203712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.887055 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.001 local terms energy: -148.872056 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -470.566667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.566667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.884918 (E_RNA) where: Base-Base interactions energy: -329.355 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.009 local terms energy: -146.774919 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -422.931109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.931109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.269446 (E_RNA) where: Base-Base interactions energy: -291.845 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.565 local terms energy: -135.858986 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -421.766990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.766990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.119990 (E_RNA) where: Base-Base interactions energy: -309.518 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.272 local terms energy: -118.329243 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -384.809424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.809424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.250051 (E_RNA) where: Base-Base interactions energy: -272.530 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.003 local terms energy: -123.557461 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 10.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -298.808022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.808022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964404 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -98.979 Base-Backbone interact. energy: -0.930 local terms energy: -113.924171 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 18.156 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -491.084454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.084454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.874401 (E_RNA) where: Base-Base interactions energy: -334.270 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.240 local terms energy: -162.364273 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -485.709998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.709998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.118601 (E_RNA) where: Base-Base interactions energy: -334.564 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.001 local terms energy: -156.663951 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -478.383777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.383777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.292179 (E_RNA) where: Base-Base interactions energy: -334.052 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.151 local terms energy: -151.088989 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -473.662782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.662782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.026763 (E_RNA) where: Base-Base interactions energy: -331.266 where: short stacking energy: -142.587 Base-Backbone interact. energy: -0.151 local terms energy: -149.609376 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -470.034872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.034872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.189282 (E_RNA) where: Base-Base interactions energy: -326.134 where: short stacking energy: -137.203 Base-Backbone interact. energy: -0.558 local terms energy: -148.537587 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -446.981717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.981717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.189249 (E_RNA) where: Base-Base interactions energy: -312.361 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.534 local terms energy: -138.294220 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -450.662438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.662438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.808000 (E_RNA) where: Base-Base interactions energy: -319.179 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.004 local terms energy: -137.625078 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -415.111688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.111688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.508735 (E_RNA) where: Base-Base interactions energy: -280.944 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.340 local terms energy: -140.225047 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -350.984795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.984795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.436351 (E_RNA) where: Base-Base interactions energy: -247.512 where: short stacking energy: -112.931 Base-Backbone interact. energy: -0.043 local terms energy: -117.880832 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 14.452 (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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -268.221443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.221443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.504409 (E_RNA) where: Base-Base interactions energy: -173.699 where: short stacking energy: -88.135 Base-Backbone interact. energy: 0.145 local terms energy: -112.950390 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 18.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -490.464516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.464516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.104046 (E_RNA) where: Base-Base interactions energy: -342.862 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.001 local terms energy: -153.240784 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 5.640 (S_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: 201 Temperature: 0.950000 Total energy: -486.298922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.298922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.079497 (E_RNA) where: Base-Base interactions energy: -343.906 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.575 local terms energy: -149.598032 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -481.076665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.505833 (E_RNA) where: Base-Base interactions energy: -337.346 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.122 local terms energy: -150.037277 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 6.429 (S_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: 201 Temperature: 1.050000 Total energy: -469.711459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.711459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301926 (E_RNA) where: Base-Base interactions energy: -315.680 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.001 local terms energy: -163.067040 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -466.873485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.873485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.834008 (E_RNA) where: Base-Base interactions energy: -324.962 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.036 local terms energy: -148.496146 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -419.219046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.219046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.022945 (E_RNA) where: Base-Base interactions energy: -300.251 where: short stacking energy: -137.063 Base-Backbone interact. energy: -0.473 local terms energy: -126.299273 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 7.804 (S_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: -424.559448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.559448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.682575 (E_RNA) where: Base-Base interactions energy: -290.907 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.002 local terms energy: -138.773771 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -384.210228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.210228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.667094 (E_RNA) where: Base-Base interactions energy: -274.854 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.957 local terms energy: -119.856442 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 11.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -353.868865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.868865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.650465 (E_RNA) where: Base-Base interactions energy: -241.905 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.435 local terms energy: -128.310378 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 16.782 (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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -273.189323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.189323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.955917 (E_RNA) where: Base-Base interactions energy: -189.398 where: short stacking energy: -76.876 Base-Backbone interact. energy: -0.738 local terms energy: -102.819018 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 19.767 (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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -496.368777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.422633 (E_RNA) where: Base-Base interactions energy: -347.435 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.001 local terms energy: -154.986502 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 6.054 (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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -489.068897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.810891 (E_RNA) where: Base-Base interactions energy: -341.239 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.045 local terms energy: -154.527188 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 6.742 (S_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: 202 Temperature: 1.000000 Total energy: -482.185705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.185705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.185057 (E_RNA) where: Base-Base interactions energy: -336.814 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.899 local terms energy: -154.747121 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -467.056375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.056375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.171476 (E_RNA) where: Base-Base interactions energy: -319.264 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.123 local terms energy: -154.133269 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -474.148354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.148354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.923242 (E_RNA) where: Base-Base interactions energy: -315.649 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.159 local terms energy: -164.114614 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -434.316302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.098686 (E_RNA) where: Base-Base interactions energy: -306.054 where: short stacking energy: -140.534 Base-Backbone interact. energy: -0.111 local terms energy: -136.933410 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 8.782 (S_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: 202 Temperature: 1.200000 Total energy: -427.744618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.744618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.607261 (E_RNA) where: Base-Base interactions energy: -297.979 where: short stacking energy: -118.441 Base-Backbone interact. energy: -0.006 local terms energy: -136.622882 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -380.244633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.244633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.517301 (E_RNA) where: Base-Base interactions energy: -261.683 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.617 local terms energy: -123.217277 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 5.273 (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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -380.782149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.782149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.639791 (E_RNA) where: Base-Base interactions energy: -271.345 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.052 local terms energy: -125.242828 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 15.858 (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: 202 Temperature: 1.350000 Total energy: -282.973207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.973207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.355136 (E_RNA) where: Base-Base interactions energy: -213.567 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.575 local terms energy: -83.213990 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 14.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -495.541461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.541461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.597103 (E_RNA) where: Base-Base interactions energy: -343.241 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.321 local terms energy: -159.035263 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 7.056 (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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -483.585101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.150977 (E_RNA) where: Base-Base interactions energy: -329.969 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.042 local terms energy: -160.139893 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 6.566 (S_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: 203 Temperature: 1.000000 Total energy: -469.316676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.316676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.564331 (E_RNA) where: Base-Base interactions energy: -327.129 where: short stacking energy: -136.786 Base-Backbone interact. energy: -1.634 local terms energy: -145.801192 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -475.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652697 (E_RNA) where: Base-Base interactions energy: -330.145 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.922 local terms energy: -149.585971 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -462.979492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.979492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325062 (E_RNA) where: Base-Base interactions energy: -331.296 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.010 local terms energy: -137.019060 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -443.553854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.553854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.421511 (E_RNA) where: Base-Base interactions energy: -309.623 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.233 local terms energy: -137.565580 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 3.868 (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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -443.822548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.822548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.882061 (E_RNA) where: Base-Base interactions energy: -302.319 where: short stacking energy: -133.450 Base-Backbone interact. energy: -0.406 local terms energy: -146.157454 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -378.547448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.547448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.449273 (E_RNA) where: Base-Base interactions energy: -269.590 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.042 local terms energy: -121.817417 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 12.902 (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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -375.769491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.769491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.462462 (E_RNA) where: Base-Base interactions energy: -261.347 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.095 local terms energy: -124.020841 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -310.195156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.195156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027158 (E_RNA) where: Base-Base interactions energy: -207.282 where: short stacking energy: -97.399 Base-Backbone interact. energy: 0.565 local terms energy: -114.310045 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 10.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -491.643016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.643016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.424330 (E_RNA) where: Base-Base interactions energy: -339.424 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.010 local terms energy: -158.990296 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 6.781 (S_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: 204 Temperature: 0.950000 Total energy: -482.358860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.358860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.534120 (E_RNA) where: Base-Base interactions energy: -330.823 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.242 local terms energy: -156.468533 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -45.544 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -478.189782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.189782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.174254 (E_RNA) where: Base-Base interactions energy: -330.183 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.489 local terms energy: -152.502429 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -475.712888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.712888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.921989 (E_RNA) where: Base-Base interactions energy: -328.392 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.156 local terms energy: -152.374435 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 5.209 (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: 204 Temperature: 1.100000 Total energy: -451.450905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.450905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.001744 (E_RNA) where: Base-Base interactions energy: -319.694 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.486 local terms energy: -138.822296 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -417.688095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.688095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.884600 (E_RNA) where: Base-Base interactions energy: -298.917 where: short stacking energy: -128.805 Base-Backbone interact. energy: -1.132 local terms energy: -122.835787 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -458.259056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.259056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.074692 (E_RNA) where: Base-Base interactions energy: -321.587 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.633 local terms energy: -141.854611 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -379.729204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.729204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.485835 (E_RNA) where: Base-Base interactions energy: -261.875 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.830 local terms energy: -127.141740 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -380.752304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.752304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.346559 (E_RNA) where: Base-Base interactions energy: -277.895 where: short stacking energy: -119.645 Base-Backbone interact. energy: -0.019 local terms energy: -110.517395 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -338.344463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.344463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.933418 (E_RNA) where: Base-Base interactions energy: -234.920 where: short stacking energy: -104.034 Base-Backbone interact. energy: 2.378 local terms energy: -116.390593 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -489.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.841036 (E_RNA) where: Base-Base interactions energy: -332.700 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.002 local terms energy: -163.414132 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -484.120211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.120211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.045751 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.222 local terms energy: -153.625866 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -473.847019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.847019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.027839 (E_RNA) where: Base-Base interactions energy: -323.495 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.009 local terms energy: -155.523970 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -468.680436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.680436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.005310 (E_RNA) where: Base-Base interactions energy: -328.937 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.002 local terms energy: -144.065972 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -461.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.135205 (E_RNA) where: Base-Base interactions energy: -324.813 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.004 local terms energy: -142.317824 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -467.628962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.628962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.448296 (E_RNA) where: Base-Base interactions energy: -327.774 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.009 local terms energy: -144.664552 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -412.635493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.368373 (E_RNA) where: Base-Base interactions energy: -296.707 where: short stacking energy: -129.573 Base-Backbone interact. energy: 2.392 local terms energy: -126.053739 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -400.671818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.671818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.675367 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.001 local terms energy: -128.812549 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -352.764482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.764482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.550913 (E_RNA) where: Base-Base interactions energy: -230.762 where: short stacking energy: -101.232 Base-Backbone interact. energy: -1.930 local terms energy: -134.858976 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 14.786 (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: 205 Temperature: 1.350000 Total energy: -310.427063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.427063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.534683 (E_RNA) where: Base-Base interactions energy: -226.685 where: short stacking energy: -93.976 Base-Backbone interact. energy: -0.469 local terms energy: -103.380297 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 20.108 (S_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: 206 Temperature: 0.900000 Total energy: -492.807657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.807657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463500 (E_RNA) where: Base-Base interactions energy: -339.661 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.731186 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -477.052250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.052250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.463772 (E_RNA) where: Base-Base interactions energy: -336.291 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.192 local terms energy: -147.979824 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -479.947616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.947616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762137 (E_RNA) where: Base-Base interactions energy: -334.525 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.995 local terms energy: -150.241962 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -456.668249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.668249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.929253 (E_RNA) where: Base-Base interactions energy: -314.247 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.499 local terms energy: -147.400322 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -451.737140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.737140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.576699 (E_RNA) where: Base-Base interactions energy: -315.152 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.002 local terms energy: -143.423317 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -450.678131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.678131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.903573 (E_RNA) where: Base-Base interactions energy: -312.825 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.032 local terms energy: -142.046690 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -419.281803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.281803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.485689 (E_RNA) where: Base-Base interactions energy: -288.888 where: short stacking energy: -130.842 Base-Backbone interact. energy: -0.527 local terms energy: -135.070351 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 5.204 (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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -422.314304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.314304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.389757 (E_RNA) where: Base-Base interactions energy: -290.169 where: short stacking energy: -120.805 Base-Backbone interact. energy: -0.058 local terms energy: -137.162316 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -348.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.298452 (E_RNA) where: Base-Base interactions energy: -260.880 where: short stacking energy: -111.170 Base-Backbone interact. energy: -0.518 local terms energy: -106.983456 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 20.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -307.700869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.739834 (E_RNA) where: Base-Base interactions energy: -201.942 where: short stacking energy: -99.869 Base-Backbone interact. energy: -0.263 local terms energy: -123.534375 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 18.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -488.719371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305159 (E_RNA) where: Base-Base interactions energy: -341.765 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.233 local terms energy: -153.307515 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -482.529980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.529980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617592 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.001 local terms energy: -152.547307 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 7.088 (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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -467.311807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.311807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.811213 (E_RNA) where: Base-Base interactions energy: -325.289 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.000 local terms energy: -147.521970 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -465.651148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.651148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.869506 (E_RNA) where: Base-Base interactions energy: -324.382 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.352 local terms energy: -147.135473 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 6.218 (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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -464.181904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.181904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.668589 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -145.091 Base-Backbone interact. energy: -0.635 local terms energy: -153.220726 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -430.703493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.703493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.458230 (E_RNA) where: Base-Base interactions energy: -293.539 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.937 local terms energy: -142.279786 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -456.336406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.336406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.511887 (E_RNA) where: Base-Base interactions energy: -321.961 where: short stacking energy: -142.155 Base-Backbone interact. energy: 3.190 local terms energy: -142.741260 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.221 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -382.928883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.928883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.690787 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.074 local terms energy: -134.138801 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -329.206706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.206706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.683756 (E_RNA) where: Base-Base interactions energy: -230.727 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.551 local terms energy: -118.405991 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 20.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -329.364583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.349804 (E_RNA) where: Base-Base interactions energy: -225.270 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.800 local terms energy: -115.622251 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -493.462502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.462502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.339013 (E_RNA) where: Base-Base interactions energy: -340.253 where: short stacking energy: -143.125 Base-Backbone interact. energy: -1.019 local terms energy: -158.067377 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 5.877 (S_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: -490.863383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.863383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.844208 (E_RNA) where: Base-Base interactions energy: -341.945 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.002 local terms energy: -156.897150 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 7.981 (S_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: -464.697602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.697602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.697600 (E_RNA) where: Base-Base interactions energy: -322.933 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.205 local terms energy: -148.475152 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -473.317586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.317586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.803129 (E_RNA) where: Base-Base interactions energy: -334.922 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.239 local terms energy: -142.641952 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -458.027913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.027913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.082196 (E_RNA) where: Base-Base interactions energy: -314.352 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.001 local terms energy: -147.729281 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -47.762 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -427.671963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.671963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.062033 (E_RNA) where: Base-Base interactions energy: -297.055 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.785 local terms energy: -138.221639 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -447.088004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.088004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.939190 (E_RNA) where: Base-Base interactions energy: -308.733 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.006 local terms energy: -144.200239 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -404.566967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.566967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.594078 (E_RNA) where: Base-Base interactions energy: -288.860 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.183 local terms energy: -121.551208 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -333.310005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.310005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.418105 (E_RNA) where: Base-Base interactions energy: -227.997 where: short stacking energy: -95.368 Base-Backbone interact. energy: -2.550 local terms energy: -118.871437 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 16.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -274.001922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.001922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.367407 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -93.329 Base-Backbone interact. energy: -0.022 local terms energy: -106.189398 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 25.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -496.820202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.820202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771394 (E_RNA) where: Base-Base interactions energy: -338.980 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.002 local terms energy: -162.789133 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -487.402890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.402890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135972 (E_RNA) where: Base-Base interactions energy: -333.502 where: short stacking energy: -142.013 Base-Backbone interact. energy: 0.156 local terms energy: -159.790195 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 5.733 (S_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: 209 Temperature: 1.000000 Total energy: -481.186870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.186870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.603372 (E_RNA) where: Base-Base interactions energy: -335.217 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.511 local terms energy: -150.875297 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 5.417 (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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -471.395096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.395096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.650155 (E_RNA) where: Base-Base interactions energy: -322.271 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.516 local terms energy: -153.863239 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -458.960376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.230076 (E_RNA) where: Base-Base interactions energy: -316.935 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.010 local terms energy: -146.285766 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.412 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -443.761695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.694891 (E_RNA) where: Base-Base interactions energy: -296.872 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.909 local terms energy: -152.913922 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 6.933 (S_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: 209 Temperature: 1.200000 Total energy: -414.521318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.521318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.359681 (E_RNA) where: Base-Base interactions energy: -282.161 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.936 local terms energy: -137.262912 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -409.964806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.964806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.578748 (E_RNA) where: Base-Base interactions energy: -291.664 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.649 local terms energy: -124.544734 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -336.249308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.249308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.785435 (E_RNA) where: Base-Base interactions energy: -231.665 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.762 local terms energy: -116.743248 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 12.536 (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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -309.167485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.167485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.188277 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.072 local terms energy: -108.382991 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 25.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -489.237502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.237502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.395511 (E_RNA) where: Base-Base interactions energy: -336.550 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.607 local terms energy: -157.238984 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -483.612010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.612010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.305003 (E_RNA) where: Base-Base interactions energy: -334.304 where: short stacking energy: -140.772 Base-Backbone interact. energy: -0.060 local terms energy: -154.940927 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -475.943361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.943361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.226442 (E_RNA) where: Base-Base interactions energy: -332.214 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.153 local terms energy: -149.860114 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 6.283 (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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -456.311054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.311054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049107 (E_RNA) where: Base-Base interactions energy: -314.469 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.511 local terms energy: -146.068888 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -467.410485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.410485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.623916 (E_RNA) where: Base-Base interactions energy: -324.553 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.002 local terms energy: -148.068628 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -464.489205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.489205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.484575 (E_RNA) where: Base-Base interactions energy: -318.846 where: short stacking energy: -134.590 Base-Backbone interact. energy: 0.262 local terms energy: -152.901416 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -418.355186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.355186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.956955 (E_RNA) where: Base-Base interactions energy: -295.258 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.043 local terms energy: -131.570505 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -400.609146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.609146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.434252 (E_RNA) where: Base-Base interactions energy: -278.600 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.155 local terms energy: -127.679060 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -342.748380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.748380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.521822 (E_RNA) where: Base-Base interactions energy: -241.261 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.171 local terms energy: -111.731559 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -311.301729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.738356 (E_RNA) where: Base-Base interactions energy: -217.723 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.858 local terms energy: -112.157072 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 19.437 (S_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: -487.978048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.978048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.611651 (E_RNA) where: Base-Base interactions energy: -333.900 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.000 local terms energy: -160.711836 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -487.581754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.581754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.717628 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.001 local terms energy: -159.284130 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.054 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -478.546863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.546863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.539732 (E_RNA) where: Base-Base interactions energy: -334.035 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.044 local terms energy: -152.460736 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 7.993 (S_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: 211 Temperature: 1.050000 Total energy: -471.923149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.923149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.020598 (E_RNA) where: Base-Base interactions energy: -330.150 where: short stacking energy: -129.595 Base-Backbone interact. energy: -1.334 local terms energy: -146.536036 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -456.678079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.678079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.982094 (E_RNA) where: Base-Base interactions energy: -319.274 where: short stacking energy: -138.812 Base-Backbone interact. energy: -0.002 local terms energy: -142.706076 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -461.802186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.802186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.577421 (E_RNA) where: Base-Base interactions energy: -318.668 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.618 local terms energy: -148.291237 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -418.445578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.445578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.145355 (E_RNA) where: Base-Base interactions energy: -289.765 where: short stacking energy: -106.668 Base-Backbone interact. energy: -0.004 local terms energy: -134.376531 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -42.565 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -370.600813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.600813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331768 (E_RNA) where: Base-Base interactions energy: -250.551 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.954 local terms energy: -130.861395 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -379.134668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.134668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.800374 (E_RNA) where: Base-Base interactions energy: -254.956 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.098 local terms energy: -134.746473 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -309.774204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.471712 (E_RNA) where: Base-Base interactions energy: -220.538 where: short stacking energy: -90.502 Base-Backbone interact. energy: -1.021 local terms energy: -110.912317 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 22.698 (S_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: 212 Temperature: 0.900000 Total energy: -493.458758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.458758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486504 (E_RNA) where: Base-Base interactions energy: -346.126 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.000 local terms energy: -153.360585 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -485.131797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.131797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.196044 (E_RNA) where: Base-Base interactions energy: -338.082 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.000 local terms energy: -152.113951 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.163 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -474.007968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.007968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.564517 (E_RNA) where: Base-Base interactions energy: -328.568 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.566 local terms energy: -149.430563 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -481.249329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.249329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848665 (E_RNA) where: Base-Base interactions energy: -325.882 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.166 local terms energy: -160.128799 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -462.190381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.190381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.178290 (E_RNA) where: Base-Base interactions energy: -312.364 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.082 local terms energy: -153.732159 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -451.154738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.154738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.500602 (E_RNA) where: Base-Base interactions energy: -314.133 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.081 local terms energy: -142.670704 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -400.235309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.808044 (E_RNA) where: Base-Base interactions energy: -267.646 where: short stacking energy: -122.996 Base-Backbone interact. energy: -1.505 local terms energy: -137.657616 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 6.573 (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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -389.491360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.491360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.489266 (E_RNA) where: Base-Base interactions energy: -269.914 where: short stacking energy: -112.450 Base-Backbone interact. energy: -0.004 local terms energy: -125.571468 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -341.593315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.593315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.667919 (E_RNA) where: Base-Base interactions energy: -240.687 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.274 local terms energy: -120.707393 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 20.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -373.309173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.309173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.266506 (E_RNA) where: Base-Base interactions energy: -255.907 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.395 local terms energy: -124.964301 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 7.957 (S_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: 213 Temperature: 0.900000 Total energy: -494.602459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.602459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.358469 (E_RNA) where: Base-Base interactions energy: -340.504 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.001 local terms energy: -159.854126 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -486.155590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.155590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.935245 (E_RNA) where: Base-Base interactions energy: -330.783 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.211 local terms energy: -159.940993 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -477.125066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.125066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.362961 (E_RNA) where: Base-Base interactions energy: -335.113 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.002 local terms energy: -147.247903 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -462.789979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.789979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.681590 (E_RNA) where: Base-Base interactions energy: -320.924 where: short stacking energy: -131.905 Base-Backbone interact. energy: -0.301 local terms energy: -146.637111 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -459.754425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.729547 (E_RNA) where: Base-Base interactions energy: -317.267 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.161 local terms energy: -148.616590 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -455.236531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.236531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.218180 (E_RNA) where: Base-Base interactions energy: -313.499 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.163 local terms energy: -147.555923 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -401.483123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.483123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.971193 (E_RNA) where: Base-Base interactions energy: -267.401 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.222 local terms energy: -143.348480 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -380.708285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.708285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.249218 (E_RNA) where: Base-Base interactions energy: -265.100 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.325 local terms energy: -124.824569 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -347.727866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.685252 (E_RNA) where: Base-Base interactions energy: -240.439 where: short stacking energy: -107.668 Base-Backbone interact. energy: -0.263 local terms energy: -122.982850 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 15.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -347.464593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.464593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.358587 (E_RNA) where: Base-Base interactions energy: -247.837 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.155 local terms energy: -114.904806 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 14.894 (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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -483.814848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.095333 (E_RNA) where: Base-Base interactions energy: -338.069 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.640 local terms energy: -150.386733 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -481.461820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.461820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.256290 (E_RNA) where: Base-Base interactions energy: -342.833 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.001 local terms energy: -144.422065 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -475.756606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.756606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.571613 (E_RNA) where: Base-Base interactions energy: -330.492 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.198 local terms energy: -149.882208 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 4.815 (S_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: -465.201883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.953794 (E_RNA) where: Base-Base interactions energy: -332.452 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.280 local terms energy: -138.221919 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -460.444696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.444696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.629153 (E_RNA) where: Base-Base interactions energy: -315.201 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.214 local terms energy: -152.677640 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -438.816678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.816678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082209 (E_RNA) where: Base-Base interactions energy: -296.987 where: short stacking energy: -126.648 Base-Backbone interact. energy: -0.002 local terms energy: -148.093367 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -369.723251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.723251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.197461 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -113.086 Base-Backbone interact. energy: 1.227 local terms energy: -120.661624 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 15.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -357.170746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.170746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.611045 (E_RNA) where: Base-Base interactions energy: -249.652 where: short stacking energy: -98.486 Base-Backbone interact. energy: 0.089 local terms energy: -121.074226 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 13.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -376.061011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.061011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.022300 (E_RNA) where: Base-Base interactions energy: -247.926 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.012 local terms energy: -140.541039 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -308.258299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.258299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.616402 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -92.290 Base-Backbone interact. energy: -0.319 local terms energy: -99.884543 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 17.358 (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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -483.067842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.067842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.490488 (E_RNA) where: Base-Base interactions energy: -339.333 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.001 local terms energy: -149.155881 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -475.300498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.300498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.925464 (E_RNA) where: Base-Base interactions energy: -333.656 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.001 local terms energy: -147.268141 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -475.091795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.091795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503160 (E_RNA) where: Base-Base interactions energy: -327.885 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.000 local terms energy: -151.617992 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 4.411 (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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -461.270249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.270249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.431281 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.001 local terms energy: -142.365122 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -453.527509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.527509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.988893 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.001 local terms energy: -141.023156 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -439.377780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.739023 (E_RNA) where: Base-Base interactions energy: -300.817 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.158 local terms energy: -144.764722 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -389.790056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.790056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.119278 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.615 local terms energy: -126.742046 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 5.329 (S_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: 215 Temperature: 1.250000 Total energy: -329.500956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.500956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.673291 (E_RNA) where: Base-Base interactions energy: -221.654 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.507 local terms energy: -126.512519 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 19.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -352.865428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.865428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.392812 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.663 local terms energy: -120.984718 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -281.965949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.965949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.562653 (E_RNA) where: Base-Base interactions energy: -190.066 where: short stacking energy: -91.110 Base-Backbone interact. energy: -1.718 local terms energy: -109.778191 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 19.597 (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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -493.736322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.736322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.049977 (E_RNA) where: Base-Base interactions energy: -332.897 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.316 local terms energy: -166.836193 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -479.754038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.754038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.859709 (E_RNA) where: Base-Base interactions energy: -341.750 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.001 local terms energy: -144.108243 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -469.269154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.269154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.292305 (E_RNA) where: Base-Base interactions energy: -330.958 where: short stacking energy: -136.309 Base-Backbone interact. energy: -0.222 local terms energy: -143.111705 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 5.023 (S_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: 216 Temperature: 1.050000 Total energy: -468.926019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.926019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065951 (E_RNA) where: Base-Base interactions energy: -330.094 where: short stacking energy: -139.345 Base-Backbone interact. energy: 0.309 local terms energy: -145.281573 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -463.447895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.447895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.482689 (E_RNA) where: Base-Base interactions energy: -325.822 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.159 local terms energy: -142.500988 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -445.550915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.550915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.361926 (E_RNA) where: Base-Base interactions energy: -311.909 where: short stacking energy: -139.213 Base-Backbone interact. energy: -0.415 local terms energy: -140.037891 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -398.251192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.251192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.156534 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -114.722 Base-Backbone interact. energy: -1.848 local terms energy: -139.376708 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -376.639567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.042552 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.003 local terms energy: -131.214669 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 9.403 (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: 216 Temperature: 1.300000 Total energy: -346.581955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.581955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.399734 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.765 local terms energy: -104.266995 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -284.723976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.723976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.743314 (E_RNA) where: Base-Base interactions energy: -217.341 where: short stacking energy: -91.455 Base-Backbone interact. energy: 0.153 local terms energy: -86.555512 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 19.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -497.313677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.313677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.080814 (E_RNA) where: Base-Base interactions energy: -341.163 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.002 local terms energy: -161.915687 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 5.767 (S_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: 217 Temperature: 0.950000 Total energy: -483.538184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.538184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763478 (E_RNA) where: Base-Base interactions energy: -336.552 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.044 local terms energy: -153.167512 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -475.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.715747 (E_RNA) where: Base-Base interactions energy: -336.211 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.484 local terms energy: -146.020563 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -462.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.752290 (E_RNA) where: Base-Base interactions energy: -335.592 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.023 local terms energy: -133.138154 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -456.368848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.868568 (E_RNA) where: Base-Base interactions energy: -315.497 where: short stacking energy: -128.697 Base-Backbone interact. energy: -1.200 local terms energy: -146.172330 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -448.170497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.170497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.235007 (E_RNA) where: Base-Base interactions energy: -320.337 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.001 local terms energy: -133.897170 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 6.065 (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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -378.209791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.342202 (E_RNA) where: Base-Base interactions energy: -261.360 where: short stacking energy: -107.381 Base-Backbone interact. energy: -0.825 local terms energy: -125.156708 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 9.132 (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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -391.984856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.984856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.885252 (E_RNA) where: Base-Base interactions energy: -261.468 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.002 local terms energy: -139.415971 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -364.336771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.336771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.431547 (E_RNA) where: Base-Base interactions energy: -253.028 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.040 local terms energy: -122.363194 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -3.159 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -326.938664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.938664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.827635 (E_RNA) where: Base-Base interactions energy: -237.754 where: short stacking energy: -101.706 Base-Backbone interact. energy: -0.212 local terms energy: -109.861230 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 20.889 (S_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: 218 Temperature: 0.900000 Total energy: -489.931052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.931052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.278463 (E_RNA) where: Base-Base interactions energy: -339.546 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.001 local terms energy: -155.731405 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -491.133434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.467467 (E_RNA) where: Base-Base interactions energy: -342.566 where: short stacking energy: -144.553 Base-Backbone interact. energy: -0.739 local terms energy: -153.163026 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -473.414937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.414937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529627 (E_RNA) where: Base-Base interactions energy: -316.337 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.000 local terms energy: -162.192046 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -468.640961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.640961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.681005 (E_RNA) where: Base-Base interactions energy: -321.382 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.016 local terms energy: -152.367948 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -459.061275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.061275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.389218 (E_RNA) where: Base-Base interactions energy: -319.419 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.570 local terms energy: -146.400067 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 7.328 (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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -434.544509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.544509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.517073 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.609 local terms energy: -132.098396 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -382.468105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.468105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.367643 (E_RNA) where: Base-Base interactions energy: -255.081 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.192 local terms energy: -135.094434 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -387.817120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.817120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.335382 (E_RNA) where: Base-Base interactions energy: -268.238 where: short stacking energy: -114.355 Base-Backbone interact. energy: -0.627 local terms energy: -124.471211 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -350.107232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.107232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.756033 (E_RNA) where: Base-Base interactions energy: -253.401 where: short stacking energy: -103.933 Base-Backbone interact. energy: 1.188 local terms energy: -105.543614 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -339.884647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.884647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.975713 (E_RNA) where: Base-Base interactions energy: -249.186 where: short stacking energy: -101.250 Base-Backbone interact. energy: -0.117 local terms energy: -103.672940 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 13.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -489.688972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.688972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.178005 (E_RNA) where: Base-Base interactions energy: -343.110 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.009 local terms energy: -152.158265 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -487.794625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615758 (E_RNA) where: Base-Base interactions energy: -339.660 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.006 local terms energy: -154.949403 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 6.821 (S_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: 219 Temperature: 1.000000 Total energy: -479.884481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.884481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.328234 (E_RNA) where: Base-Base interactions energy: -333.718 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.588 local terms energy: -154.022637 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -465.494910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.494910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.104747 (E_RNA) where: Base-Base interactions energy: -318.395 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.016 local terms energy: -151.693692 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -450.658332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.658332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.817561 (E_RNA) where: Base-Base interactions energy: -314.081 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.001 local terms energy: -142.735335 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -443.373949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.373949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.721741 (E_RNA) where: Base-Base interactions energy: -312.322 where: short stacking energy: -130.542 Base-Backbone interact. energy: -0.019 local terms energy: -136.380635 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -387.959245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.959245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.666908 (E_RNA) where: Base-Base interactions energy: -268.421 where: short stacking energy: -109.377 Base-Backbone interact. energy: -0.051 local terms energy: -127.412928 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -351.911557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.911557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.449981 (E_RNA) where: Base-Base interactions energy: -237.363 where: short stacking energy: -100.168 Base-Backbone interact. energy: 1.565 local terms energy: -127.652054 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 11.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -350.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.575200 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.025 local terms energy: -114.391305 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 9.197 (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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -313.132640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.132640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.132323 (E_RNA) where: Base-Base interactions energy: -212.916 where: short stacking energy: -86.511 Base-Backbone interact. energy: 0.661 local terms energy: -117.877348 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 17.000 (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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -491.697159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.697159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.574004 (E_RNA) where: Base-Base interactions energy: -336.359 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.041 local terms energy: -160.173170 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -476.172572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286732 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.004 local terms energy: -152.864093 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -472.561003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.561003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.632461 (E_RNA) where: Base-Base interactions energy: -324.156 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.042 local terms energy: -154.434128 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 6.071 (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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -467.459880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.090423 (E_RNA) where: Base-Base interactions energy: -322.324 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.304 local terms energy: -150.462345 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -454.036038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.036038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540570 (E_RNA) where: Base-Base interactions energy: -323.690 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.176 local terms energy: -137.343551 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -436.980846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.980846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.741170 (E_RNA) where: Base-Base interactions energy: -293.415 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.025 local terms energy: -148.301987 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -372.368888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.368888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.354185 (E_RNA) where: Base-Base interactions energy: -257.140 where: short stacking energy: -113.705 Base-Backbone interact. energy: -0.010 local terms energy: -126.667845 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 10.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -357.944285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.944285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.555306 (E_RNA) where: Base-Base interactions energy: -251.727 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.159 local terms energy: -118.669641 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 12.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -326.406747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.406747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.756859 (E_RNA) where: Base-Base interactions energy: -226.563 where: short stacking energy: -101.178 Base-Backbone interact. energy: -0.123 local terms energy: -115.071066 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 15.350 (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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -298.786224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.786224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.594758 (E_RNA) where: Base-Base interactions energy: -203.423 where: short stacking energy: -92.355 Base-Backbone interact. energy: -1.462 local terms energy: -111.710526 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 17.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -496.567591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.567591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.590409 (E_RNA) where: Base-Base interactions energy: -350.340 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.005 local terms energy: -153.245796 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -491.324883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.324883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128345 (E_RNA) where: Base-Base interactions energy: -338.154 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.050 local terms energy: -160.936212 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -473.441987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.441987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.034017 (E_RNA) where: Base-Base interactions energy: -325.501 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.590 local terms energy: -151.943021 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -42.480 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -459.292925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.595948 (E_RNA) where: Base-Base interactions energy: -320.915 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.343 local terms energy: -145.337820 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 7.303 (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: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -465.042145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.042145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.205185 (E_RNA) where: Base-Base interactions energy: -321.328 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.284 local terms energy: -149.593055 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 6.163 (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: 221 Temperature: 1.150000 Total energy: -448.425000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.425000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.733977 (E_RNA) where: Base-Base interactions energy: -327.211 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.235 local terms energy: -128.296890 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -374.243127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.243127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.114484 (E_RNA) where: Base-Base interactions energy: -267.444 where: short stacking energy: -116.588 Base-Backbone interact. energy: -0.242 local terms energy: -122.949657 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 15.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -361.951744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.951744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594183 (E_RNA) where: Base-Base interactions energy: -269.372 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.262 local terms energy: -109.961125 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 17.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -346.747329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.747329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.590281 (E_RNA) where: Base-Base interactions energy: -243.036 where: short stacking energy: -104.385 Base-Backbone interact. energy: -0.169 local terms energy: -120.385026 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 16.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -284.581508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.581508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.878709 (E_RNA) where: Base-Base interactions energy: -198.486 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.263 local terms energy: -103.129524 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 17.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -491.922954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.922954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.667568 (E_RNA) where: Base-Base interactions energy: -333.271 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.001 local terms energy: -165.396098 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.216 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -477.039103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.039103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.084438 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.193 local terms energy: -145.194306 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -486.444893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058870 (E_RNA) where: Base-Base interactions energy: -335.707 where: short stacking energy: -138.853 Base-Backbone interact. energy: -0.965 local terms energy: -154.387328 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -468.998760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.998760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.722556 (E_RNA) where: Base-Base interactions energy: -328.082 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.005 local terms energy: -146.635182 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -462.489857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.489857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769621 (E_RNA) where: Base-Base interactions energy: -320.225 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.624 local terms energy: -146.920487 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -445.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.292714 (E_RNA) where: Base-Base interactions energy: -312.243 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.001 local terms energy: -138.048817 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 5.231 (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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -397.533606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.533606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.049366 (E_RNA) where: Base-Base interactions energy: -271.578 where: short stacking energy: -131.563 Base-Backbone interact. energy: -0.584 local terms energy: -134.886952 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -374.432382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.432382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.405595 (E_RNA) where: Base-Base interactions energy: -274.318 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.207 local terms energy: -110.880510 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 10.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -295.288761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.288761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.240489 (E_RNA) where: Base-Base interactions energy: -194.962 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.883 local terms energy: -112.395527 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 12.952 (S_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: 222 Temperature: 1.350000 Total energy: -368.932066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.932066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.037247 (E_RNA) where: Base-Base interactions energy: -259.777 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.654 local terms energy: -114.606422 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -501.482310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.482310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.913156 (E_RNA) where: Base-Base interactions energy: -339.649 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.002 local terms energy: -168.262173 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 6.431 (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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -486.491584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.205950 (E_RNA) where: Base-Base interactions energy: -334.839 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.636 local terms energy: -155.730780 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -465.122424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.122424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.583647 (E_RNA) where: Base-Base interactions energy: -339.900 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.003 local terms energy: -131.267318 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -479.092358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.092358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.315736 (E_RNA) where: Base-Base interactions energy: -324.679 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.284 local terms energy: -160.352795 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -448.130088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.130088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378498 (E_RNA) where: Base-Base interactions energy: -315.255 where: short stacking energy: -128.706 Base-Backbone interact. energy: -0.158 local terms energy: -140.965594 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -412.446835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.446835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.227937 (E_RNA) where: Base-Base interactions energy: -286.162 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.302 local terms energy: -137.763831 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 11.781 (S_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: 223 Temperature: 1.200000 Total energy: -434.762194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.762194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.499645 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.026 local terms energy: -123.585794 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -320.467952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.688946 (E_RNA) where: Base-Base interactions energy: -227.721 where: short stacking energy: -106.491 Base-Backbone interact. energy: -1.528 local terms energy: -101.440277 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 10.221 (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: 223 Temperature: 1.300000 Total energy: -376.078243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.078243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.226011 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.827 local terms energy: -130.992562 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 12.148 (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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -347.983919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.983919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.728607 (E_RNA) where: Base-Base interactions energy: -248.600 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.105 local terms energy: -116.023542 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 16.745 (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: 224 Temperature: 0.900000 Total energy: -495.898371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.234434 (E_RNA) where: Base-Base interactions energy: -341.985 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.281 local terms energy: -158.968210 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -479.573948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.573948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.345722 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.002 local terms energy: -148.909884 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -472.224474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.224474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.272594 (E_RNA) where: Base-Base interactions energy: -326.109 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.149 local terms energy: -151.014667 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -456.215102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.215102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517005 (E_RNA) where: Base-Base interactions energy: -322.237 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.046 local terms energy: -140.009999 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -446.647788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.647788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.194910 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -133.573 Base-Backbone interact. energy: 0.026 local terms energy: -138.660033 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -434.445267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.445267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.385135 (E_RNA) where: Base-Base interactions energy: -310.122 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.248 local terms energy: -129.014969 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -454.772640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.772640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.818471 (E_RNA) where: Base-Base interactions energy: -313.025 where: short stacking energy: -142.147 Base-Backbone interact. energy: -1.156 local terms energy: -147.637270 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -330.182766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.182766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.067506 (E_RNA) where: Base-Base interactions energy: -224.156 where: short stacking energy: -102.980 Base-Backbone interact. energy: -2.019 local terms energy: -116.892779 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 12.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -350.933477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.933477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.757197 (E_RNA) where: Base-Base interactions energy: -244.644 where: short stacking energy: -103.917 Base-Backbone interact. energy: -0.369 local terms energy: -119.080461 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 12.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -311.034783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.034783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.237368 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.610 local terms energy: -109.467359 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 26.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -491.638624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.638624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.069987 (E_RNA) where: Base-Base interactions energy: -335.347 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.034 local terms energy: -161.688762 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -47.287 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -485.945430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.988955 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.007 local terms energy: -152.964685 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -481.675914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.167998 (E_RNA) where: Base-Base interactions energy: -329.618 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.002 local terms energy: -156.547434 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -474.734375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.734375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988019 (E_RNA) where: Base-Base interactions energy: -327.414 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.282 local terms energy: -153.291841 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -46.542 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: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -442.343178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.343178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.549709 (E_RNA) where: Base-Base interactions energy: -306.789 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.694 local terms energy: -141.092067 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -451.941565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.941565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.999532 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.290 local terms energy: -144.767314 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -411.858000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.858000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.565142 (E_RNA) where: Base-Base interactions energy: -284.586 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.153 local terms energy: -133.096885 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -337.771199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.771199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.001644 (E_RNA) where: Base-Base interactions energy: -243.924 where: short stacking energy: -111.924 Base-Backbone interact. energy: 0.697 local terms energy: -112.774540 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 18.230 (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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -340.328125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.328125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.242461 (E_RNA) where: Base-Base interactions energy: -238.650 where: short stacking energy: -104.460 Base-Backbone interact. energy: -0.126 local terms energy: -123.466616 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 21.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -308.547319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299327 (E_RNA) where: Base-Base interactions energy: -227.032 where: short stacking energy: -112.149 Base-Backbone interact. energy: -0.193 local terms energy: -109.074343 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 27.752 (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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -490.543924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.543924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.163609 (E_RNA) where: Base-Base interactions energy: -346.623 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.630 local terms energy: -148.909959 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -482.750403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.750403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.558964 (E_RNA) where: Base-Base interactions energy: -340.451 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.610 local terms energy: -148.497857 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -470.363490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.430974 (E_RNA) where: Base-Base interactions energy: -321.050 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.679 local terms energy: -153.243661 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -467.769548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.769548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.411893 (E_RNA) where: Base-Base interactions energy: -326.497 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.000 local terms energy: -146.914126 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -433.316868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.316868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.575040 (E_RNA) where: Base-Base interactions energy: -302.673 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.029 local terms energy: -134.873459 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 4.258 (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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -443.333981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.333981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.203455 (E_RNA) where: Base-Base interactions energy: -304.961 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.001 local terms energy: -145.466097 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 6.869 (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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -414.622470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.622470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.183484 (E_RNA) where: Base-Base interactions energy: -282.296 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.002 local terms energy: -137.885909 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -346.177060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.177060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.000844 (E_RNA) where: Base-Base interactions energy: -233.759 where: short stacking energy: -105.962 Base-Backbone interact. energy: -0.263 local terms energy: -131.979008 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 19.824 (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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -335.942923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.942923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.492996 (E_RNA) where: Base-Base interactions energy: -230.028 where: short stacking energy: -101.213 Base-Backbone interact. energy: -1.001 local terms energy: -121.464122 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -326.127640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.127640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.038103 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -109.355 Base-Backbone interact. energy: 0.634 local terms energy: -126.278405 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 17.910 (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: 227 Temperature: 0.900000 Total energy: -495.882836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.882836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.341075 (E_RNA) where: Base-Base interactions energy: -335.419 where: short stacking energy: -140.517 Base-Backbone interact. energy: -0.619 local terms energy: -166.302837 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -491.211930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.846288 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.000 local terms energy: -165.503320 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -478.642664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.642664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.764701 (E_RNA) where: Base-Base interactions energy: -324.003 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.761399 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -467.026255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.326735 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.699 local terms energy: -142.348742 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -469.436886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.436886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.092953 (E_RNA) where: Base-Base interactions energy: -320.933 where: short stacking energy: -142.059 Base-Backbone interact. energy: 0.333 local terms energy: -155.493057 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -414.611742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.611742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.288247 (E_RNA) where: Base-Base interactions energy: -291.023 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.004 local terms energy: -130.277769 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -417.029994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.029994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.735145 (E_RNA) where: Base-Base interactions energy: -296.464 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.003 local terms energy: -128.268623 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -350.057933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.057933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.962432 (E_RNA) where: Base-Base interactions energy: -255.692 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.815 local terms energy: -110.454862 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 16.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -346.418674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.418674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.860944 (E_RNA) where: Base-Base interactions energy: -255.529 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.423 local terms energy: -107.908431 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 17.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -355.551391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.551391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908642 (E_RNA) where: Base-Base interactions energy: -255.215 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.374 local terms energy: -113.319237 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 13.357 (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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -489.824391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.824391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.477028 (E_RNA) where: Base-Base interactions energy: -338.347 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.164 local terms energy: -155.965855 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -489.129364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.129364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.759387 (E_RNA) where: Base-Base interactions energy: -333.205 where: short stacking energy: -144.524 Base-Backbone interact. energy: -0.000 local terms energy: -162.554113 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -477.910482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.910482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.483763 (E_RNA) where: Base-Base interactions energy: -337.572 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.622 local terms energy: -148.034839 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -455.361871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.241588 (E_RNA) where: Base-Base interactions energy: -326.384 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.707 local terms energy: -134.150732 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -458.336939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.336939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.661868 (E_RNA) where: Base-Base interactions energy: -320.006 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.156 local terms energy: -144.499861 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -431.069808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.069808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.026760 (E_RNA) where: Base-Base interactions energy: -305.245 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.165 local terms energy: -133.616754 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 7.957 (S_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: 228 Temperature: 1.200000 Total energy: -452.177147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.177147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.416351 (E_RNA) where: Base-Base interactions energy: -313.002 where: short stacking energy: -134.156 Base-Backbone interact. energy: -0.261 local terms energy: -144.153839 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -364.289988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.289988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.161692 (E_RNA) where: Base-Base interactions energy: -264.950 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.304 local terms energy: -126.170624 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 25.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -349.966512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.966512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.297310 (E_RNA) where: Base-Base interactions energy: -245.789 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.415 local terms energy: -121.093688 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 17.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -340.105256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.105256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.736457 (E_RNA) where: Base-Base interactions energy: -233.865 where: short stacking energy: -92.415 Base-Backbone interact. energy: -0.189 local terms energy: -119.683125 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 13.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -498.182788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.182788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.899333 (E_RNA) where: Base-Base interactions energy: -339.587 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.402 local terms energy: -163.910543 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -482.911738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.647197 (E_RNA) where: Base-Base interactions energy: -332.941 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.002 local terms energy: -154.703823 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 4.735 (S_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: 229 Temperature: 1.000000 Total energy: -479.528893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.528893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.254334 (E_RNA) where: Base-Base interactions energy: -326.758 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.488 local terms energy: -158.009178 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 5.725 (S_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: 229 Temperature: 1.050000 Total energy: -480.964092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.964092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359323 (E_RNA) where: Base-Base interactions energy: -330.741 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.156 local terms energy: -155.462695 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -45.194 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -455.411159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.411159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.465954 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.002 local terms energy: -148.218399 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -448.629022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.629022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.767603 (E_RNA) where: Base-Base interactions energy: -313.364 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.000 local terms energy: -142.403599 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -409.642174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.642174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.679848 (E_RNA) where: Base-Base interactions energy: -286.969 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.001 local terms energy: -130.709717 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 8.038 (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: 229 Temperature: 1.250000 Total energy: -362.112365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.112365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.113282 (E_RNA) where: Base-Base interactions energy: -259.761 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.159 local terms energy: -122.192808 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 20.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -291.802922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.802922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094793 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -90.552 Base-Backbone interact. energy: -2.126 local terms energy: -114.172642 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 25.292 (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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -326.415865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.415865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.760315 (E_RNA) where: Base-Base interactions energy: -219.799 where: short stacking energy: -90.017 Base-Backbone interact. energy: -0.429 local terms energy: -121.532212 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 15.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -489.427746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.427746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.779259 (E_RNA) where: Base-Base interactions energy: -347.341 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.555 local terms energy: -147.883407 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -483.697808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.697808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068185 (E_RNA) where: Base-Base interactions energy: -334.233 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.011 local terms energy: -156.024496 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -471.758707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.758707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.381594 (E_RNA) where: Base-Base interactions energy: -333.931 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.046 local terms energy: -144.404202 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -474.732982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.732982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.125212 (E_RNA) where: Base-Base interactions energy: -324.035 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.241 local terms energy: -155.849377 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -467.779230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.779230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.754346 (E_RNA) where: Base-Base interactions energy: -320.557 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.000 local terms energy: -153.197244 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 5.975 (S_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: 230 Temperature: 1.150000 Total energy: -441.118650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.118650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.728881 (E_RNA) where: Base-Base interactions energy: -301.879 where: short stacking energy: -132.182 Base-Backbone interact. energy: 0.519 local terms energy: -145.368979 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -403.758853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.758853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.804299 (E_RNA) where: Base-Base interactions energy: -280.418 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.143 local terms energy: -130.243792 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -372.976647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.976647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.306949 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.015 local terms energy: -122.504393 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 12.330 (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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -344.500460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.500460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.206125 (E_RNA) where: Base-Base interactions energy: -258.748 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.261 local terms energy: -107.197835 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 21.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -279.714249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.714249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.353551 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.368 local terms energy: -98.387886 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 16.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -491.063377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.063377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.303595 (E_RNA) where: Base-Base interactions energy: -349.220 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.002 local terms energy: -147.081033 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -475.420975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.420975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.298247 (E_RNA) where: Base-Base interactions energy: -327.762 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.314 local terms energy: -152.222127 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -478.634436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.634436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.716743 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.303 local terms energy: -153.979312 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -481.723412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.723412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852513 (E_RNA) where: Base-Base interactions energy: -331.232 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.619766 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -463.189883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.189883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.650076 (E_RNA) where: Base-Base interactions energy: -323.986 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.000 local terms energy: -147.664018 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.778 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -445.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.844217 (E_RNA) where: Base-Base interactions energy: -311.057 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.295 local terms energy: -139.492245 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -391.277778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.277778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.205274 (E_RNA) where: Base-Base interactions energy: -281.468 where: short stacking energy: -112.883 Base-Backbone interact. energy: -0.181 local terms energy: -119.556729 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -364.556730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.556730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.981978 (E_RNA) where: Base-Base interactions energy: -265.198 where: short stacking energy: -118.703 Base-Backbone interact. energy: -1.425 local terms energy: -112.359543 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 14.425 (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: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -356.200924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.200924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.718953 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.600 local terms energy: -112.939662 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 14.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -286.743309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.743309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.207880 (E_RNA) where: Base-Base interactions energy: -206.800 where: short stacking energy: -96.294 Base-Backbone interact. energy: -0.388 local terms energy: -101.019894 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 21.465 (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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -484.300149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.949768 (E_RNA) where: Base-Base interactions energy: -330.985 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.001 local terms energy: -158.963989 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 5.650 (S_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: -489.955220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.955220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348432 (E_RNA) where: Base-Base interactions energy: -342.435 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.506 local terms energy: -152.672996 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -470.923666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.923666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.221360 (E_RNA) where: Base-Base interactions energy: -319.692 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.592 local terms energy: -154.936706 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 4.298 (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: 232 Temperature: 1.050000 Total energy: -466.005280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.005280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576176 (E_RNA) where: Base-Base interactions energy: -317.788 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.001 local terms energy: -155.786593 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -455.419122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.419122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.790373 (E_RNA) where: Base-Base interactions energy: -313.829 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.001 local terms energy: -150.961013 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 9.371 (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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -438.040524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.040524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.257014 (E_RNA) where: Base-Base interactions energy: -303.816 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.162 local terms energy: -141.778444 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -377.786505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.786505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.555578 (E_RNA) where: Base-Base interactions energy: -269.462 where: short stacking energy: -115.871 Base-Backbone interact. energy: 0.142 local terms energy: -117.235055 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 8.769 (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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -331.531816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.531816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.622148 (E_RNA) where: Base-Base interactions energy: -239.823 where: short stacking energy: -95.444 Base-Backbone interact. energy: -1.058 local terms energy: -106.740722 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -1.433 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 16.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -343.511190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.511190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.230257 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.592 local terms energy: -120.350678 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 17.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -309.339178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.339178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.542352 (E_RNA) where: Base-Base interactions energy: -221.708 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.286 local terms energy: -98.547801 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 11.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -492.776093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.776093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.389032 (E_RNA) where: Base-Base interactions energy: -344.800 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.472 local terms energy: -155.143279 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -488.000105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.000105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.561376 (E_RNA) where: Base-Base interactions energy: -334.845 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.018 local terms energy: -158.698171 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 5.561 (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: 233 Temperature: 1.000000 Total energy: -487.270477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.270477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.320100 (E_RNA) where: Base-Base interactions energy: -344.599 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.433 local terms energy: -148.287892 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -465.666911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.666911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.887540 (E_RNA) where: Base-Base interactions energy: -319.672 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.177 local terms energy: -154.038981 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -450.643636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.643636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.880442 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.178 local terms energy: -136.447555 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -451.460392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.460392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.584265 (E_RNA) where: Base-Base interactions energy: -318.304 where: short stacking energy: -130.529 Base-Backbone interact. energy: -0.043 local terms energy: -138.237264 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -371.216969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.216969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.116865 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -101.980 Base-Backbone interact. energy: 1.143 local terms energy: -128.038264 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -335.034704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.034704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.763351 (E_RNA) where: Base-Base interactions energy: -237.799 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.249 local terms energy: -113.715315 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 16.729 (S_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: 233 Temperature: 1.300000 Total energy: -353.714237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.714237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.366231 (E_RNA) where: Base-Base interactions energy: -249.931 where: short stacking energy: -113.862 Base-Backbone interact. energy: -0.515 local terms energy: -118.920101 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 15.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -337.830725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.830725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.134675 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.030 local terms energy: -105.635314 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 8.304 (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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -484.711466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.711466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.746017 (E_RNA) where: Base-Base interactions energy: -340.431 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.000 local terms energy: -149.315037 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -488.504592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.504592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.348886 (E_RNA) where: Base-Base interactions energy: -343.575 where: short stacking energy: -147.388 Base-Backbone interact. energy: 0.435 local terms energy: -150.208828 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -470.879522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.879522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.870269 (E_RNA) where: Base-Base interactions energy: -320.372 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.003 local terms energy: -155.495335 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.124 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -461.490557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.490557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.822584 (E_RNA) where: Base-Base interactions energy: -328.823 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.011 local terms energy: -144.987743 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -462.608276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.261469 (E_RNA) where: Base-Base interactions energy: -325.616 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.002 local terms energy: -142.643038 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -44.169 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -452.490796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.490796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.000806 (E_RNA) where: Base-Base interactions energy: -318.300 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.003 local terms energy: -138.697482 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 4.510 (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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -370.235940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.235940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.957142 (E_RNA) where: Base-Base interactions energy: -265.041 where: short stacking energy: -104.345 Base-Backbone interact. energy: 0.930 local terms energy: -112.845407 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -343.612227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.612227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.761502 (E_RNA) where: Base-Base interactions energy: -236.221 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.953 local terms energy: -125.588082 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: 19.149 (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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -362.647896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.647896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.759776 (E_RNA) where: Base-Base interactions energy: -258.028 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.024 local terms energy: -113.708027 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -339.811751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.811751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.168200 (E_RNA) where: Base-Base interactions energy: -239.544 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.053 local terms energy: -120.571494 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 20.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -489.937345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.937345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.368016 (E_RNA) where: Base-Base interactions energy: -328.371 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.003 local terms energy: -164.994346 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -481.851675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.851675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487022 (E_RNA) where: Base-Base interactions energy: -327.008 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.487 local terms energy: -160.992492 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -468.957016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.957016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.565621 (E_RNA) where: Base-Base interactions energy: -329.287 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.157 local terms energy: -145.121315 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -459.597132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.597132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.396403 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.000 local terms energy: -147.059264 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 8.799 (S_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: 235 Temperature: 1.100000 Total energy: -458.874379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.874379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.703242 (E_RNA) where: Base-Base interactions energy: -310.462 where: short stacking energy: -138.632 Base-Backbone interact. energy: -0.227 local terms energy: -153.014406 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -446.684656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.684656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.002138 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.562 local terms energy: -143.411581 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -390.395436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.395436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.172423 (E_RNA) where: Base-Base interactions energy: -268.029 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.511 local terms energy: -130.393855 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -375.177572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.177572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.892339 (E_RNA) where: Base-Base interactions energy: -269.433 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.110 local terms energy: -113.349694 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -342.247439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.247439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.236448 (E_RNA) where: Base-Base interactions energy: -245.364 where: short stacking energy: -106.616 Base-Backbone interact. energy: -0.459 local terms energy: -117.413497 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 20.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -292.418731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.418731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.904443 (E_RNA) where: Base-Base interactions energy: -208.355 where: short stacking energy: -90.010 Base-Backbone interact. energy: 2.567 local terms energy: -104.115847 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 17.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -496.840727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.840727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.385809 (E_RNA) where: Base-Base interactions energy: -336.314 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.239 local terms energy: -165.832734 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -483.146694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.146694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.156504 (E_RNA) where: Base-Base interactions energy: -334.394 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.601 local terms energy: -154.161437 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -472.658048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.658048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.208510 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.002 local terms energy: -155.252790 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -454.459295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.459295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.313989 (E_RNA) where: Base-Base interactions energy: -322.093 where: short stacking energy: -140.840 Base-Backbone interact. energy: -0.002 local terms energy: -142.219006 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 9.855 (S_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: 236 Temperature: 1.100000 Total energy: -471.268021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.268021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.858405 (E_RNA) where: Base-Base interactions energy: -336.791 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.028 local terms energy: -141.039888 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -452.164046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.164046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.181028 (E_RNA) where: Base-Base interactions energy: -315.641 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.002 local terms energy: -141.538389 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -390.857148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.857148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.317803 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -110.267 Base-Backbone interact. energy: 0.733 local terms energy: -126.913044 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -365.808068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.808068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.619477 (E_RNA) where: Base-Base interactions energy: -264.547 where: short stacking energy: -110.585 Base-Backbone interact. energy: 0.397 local terms energy: -115.470012 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 13.811 (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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -328.874333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.874333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.184544 (E_RNA) where: Base-Base interactions energy: -227.014 where: short stacking energy: -96.470 Base-Backbone interact. energy: 0.595 local terms energy: -119.766249 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 17.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -287.913400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.913400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.352213 (E_RNA) where: Base-Base interactions energy: -205.576 where: short stacking energy: -88.701 Base-Backbone interact. energy: 0.256 local terms energy: -104.031490 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 21.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -498.116501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.116501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.893810 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.000 local terms energy: -162.619173 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.999 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -479.642469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.642469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396308 (E_RNA) where: Base-Base interactions energy: -327.436 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.002 local terms energy: -156.958817 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 4.754 (S_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: -459.667314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.667314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.708557 (E_RNA) where: Base-Base interactions energy: -313.944 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.169 local terms energy: -154.595386 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 9.041 (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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -459.896224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.896224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.120926 (E_RNA) where: Base-Base interactions energy: -322.564 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.125 local terms energy: -142.431769 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -451.014175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.014175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.742346 (E_RNA) where: Base-Base interactions energy: -310.708 where: short stacking energy: -133.143 Base-Backbone interact. energy: -1.041 local terms energy: -149.993146 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -449.439032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.439032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.910924 (E_RNA) where: Base-Base interactions energy: -318.643 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.673 local terms energy: -135.595432 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -403.652611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.652611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.244722 (E_RNA) where: Base-Base interactions energy: -275.251 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.010 local terms energy: -135.598861 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -328.491734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.445813 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.123 local terms energy: -104.459045 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -346.900662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.900662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.694086 (E_RNA) where: Base-Base interactions energy: -233.987 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.906 local terms energy: -122.801253 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 10.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -280.076356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.076356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.959503 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.800 local terms energy: -99.600108 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 21.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -492.276970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.276970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491530 (E_RNA) where: Base-Base interactions energy: -347.070 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.173 local terms energy: -151.248708 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -478.971005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.971005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.082952 (E_RNA) where: Base-Base interactions energy: -330.337 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.002 local terms energy: -153.743680 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -455.436001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.436001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.360080 (E_RNA) where: Base-Base interactions energy: -316.955 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.034 local terms energy: -143.371116 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 4.924 (S_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: -464.295539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.295539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.184338 (E_RNA) where: Base-Base interactions energy: -322.308 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.686 local terms energy: -150.189802 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -460.822693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.822693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.902289 (E_RNA) where: Base-Base interactions energy: -310.358 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.001 local terms energy: -154.543330 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -447.649949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.649949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.100377 (E_RNA) where: Base-Base interactions energy: -306.325 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.422 local terms energy: -150.353652 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -387.985953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.985953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.036665 (E_RNA) where: Base-Base interactions energy: -263.765 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.288 local terms energy: -136.984249 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 13.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -352.807535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.807535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.694696 (E_RNA) where: Base-Base interactions energy: -250.118 where: short stacking energy: -106.383 Base-Backbone interact. energy: -0.196 local terms energy: -117.381315 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 14.887 (S_DIST_RNA) chem. 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: -351.292272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.292272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.169503 (E_RNA) where: Base-Base interactions energy: -235.869 where: short stacking energy: -107.545 Base-Backbone interact. energy: -0.244 local terms energy: -124.200068 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -272.902425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.902425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.252554 (E_RNA) where: Base-Base interactions energy: -192.706 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.716 local terms energy: -102.830673 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 23.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -494.782173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.782173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056653 (E_RNA) where: Base-Base interactions energy: -344.215 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.156 local terms energy: -155.685686 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -478.958502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.958502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.600611 (E_RNA) where: Base-Base interactions energy: -333.387 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.913 local terms energy: -150.300648 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -444.995524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.995524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.791632 (E_RNA) where: Base-Base interactions energy: -314.388 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.012 local terms energy: -139.192211 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -440.696937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.696937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.084620 (E_RNA) where: Base-Base interactions energy: -319.396 where: short stacking energy: -134.521 Base-Backbone interact. energy: -0.060 local terms energy: -126.868842 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -453.140844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.140844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.824893 (E_RNA) where: Base-Base interactions energy: -311.347 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.856 local terms energy: -149.798638 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -444.526596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.526596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.529400 (E_RNA) where: Base-Base interactions energy: -314.486 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.001 local terms energy: -139.319427 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -386.814004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.814004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.553006 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -113.652 Base-Backbone interact. energy: -0.250 local terms energy: -134.633840 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -355.879990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.879990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.641827 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.254 local terms energy: -131.488312 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 20.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -337.108586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.108586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.980019 (E_RNA) where: Base-Base interactions energy: -217.242 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.912 local terms energy: -130.825673 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -273.193848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.193848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.164169 (E_RNA) where: Base-Base interactions energy: -198.359 where: short stacking energy: -103.790 Base-Backbone interact. energy: 0.423 local terms energy: -95.227417 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 19.970 (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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -491.965057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.965057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.369112 (E_RNA) where: Base-Base interactions energy: -340.436 where: short stacking energy: -137.845 Base-Backbone interact. energy: -1.825 local terms energy: -156.108604 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -493.812138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.812138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.682931 (E_RNA) where: Base-Base interactions energy: -339.821 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.792 local terms energy: -158.070884 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 4.871 (S_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: 240 Temperature: 1.000000 Total energy: -473.971913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.971913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.590165 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.419 local terms energy: -156.333955 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 5.618 (S_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: 240 Temperature: 1.050000 Total energy: -445.050913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.050913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.882978 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -116.333 Base-Backbone interact. energy: -0.006 local terms energy: -147.257815 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -446.023475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.023475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.639231 (E_RNA) where: Base-Base interactions energy: -306.272 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.909 local terms energy: -146.855744 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -447.270634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.270634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.660263 (E_RNA) where: Base-Base interactions energy: -309.222 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.001 local terms energy: -144.076573 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -354.695548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.695548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.477743 (E_RNA) where: Base-Base interactions energy: -250.172 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.178 local terms energy: -125.127790 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 20.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -358.641852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.641852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.702746 (E_RNA) where: Base-Base interactions energy: -240.915 where: short stacking energy: -101.788 Base-Backbone interact. energy: -0.212 local terms energy: -126.713366 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 9.061 (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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -338.359428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.359428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.474969 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -100.456 Base-Backbone interact. energy: -0.734 local terms energy: -120.907354 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -291.648299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.648299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.680784 (E_RNA) where: Base-Base interactions energy: -192.120 where: short stacking energy: -95.218 Base-Backbone interact. energy: -0.488 local terms energy: -116.072496 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 17.032 (S_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: 241 Temperature: 0.900000 Total energy: -488.487311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.487311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557197 (E_RNA) where: Base-Base interactions energy: -341.068 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.001 local terms energy: -152.488260 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -472.326790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.326790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.826195 (E_RNA) where: Base-Base interactions energy: -332.321 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.044 local terms energy: -145.460938 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 5.499 (S_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: 241 Temperature: 1.000000 Total energy: -488.093480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.093480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.847881 (E_RNA) where: Base-Base interactions energy: -335.923 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.379 local terms energy: -157.546450 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 5.754 (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: 241 Temperature: 1.050000 Total energy: -445.939405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.939405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.744628 (E_RNA) where: Base-Base interactions energy: -306.044 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.010 local terms energy: -145.690143 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -428.705185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.705185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.252627 (E_RNA) where: Base-Base interactions energy: -306.832 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.004 local terms energy: -134.416365 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -439.875641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.875641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.661267 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.460 local terms energy: -132.441029 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 5.786 (S_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: 241 Temperature: 1.200000 Total energy: -365.188861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.188861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.758337 (E_RNA) where: Base-Base interactions energy: -262.509 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.032 local terms energy: -119.217966 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 16.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -398.161241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.161241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.850049 (E_RNA) where: Base-Base interactions energy: -280.816 where: short stacking energy: -118.950 Base-Backbone interact. energy: -0.898 local terms energy: -131.143330 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 14.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -292.949298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.949298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.378930 (E_RNA) where: Base-Base interactions energy: -205.713 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.176 local terms energy: -102.489830 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 15.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -299.331888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.331888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.124151 (E_RNA) where: Base-Base interactions energy: -199.728 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.164 local terms energy: -121.232327 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 21.792 (S_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: 242 Temperature: 0.900000 Total energy: -493.652467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491371 (E_RNA) where: Base-Base interactions energy: -340.912 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.054 local terms energy: -157.525914 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.605 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -499.157444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.157444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.849378 (E_RNA) where: Base-Base interactions energy: -340.395 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.284 local terms energy: -164.171000 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 5.692 (S_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: 242 Temperature: 1.000000 Total energy: -472.530943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.530943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152449 (E_RNA) where: Base-Base interactions energy: -336.371 where: short stacking energy: -143.214 Base-Backbone interact. energy: 0.089 local terms energy: -142.869995 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -45.214 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -454.058740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.058740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.643680 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.003 local terms energy: -134.149126 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -462.290329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.290329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.273633 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.179 local terms energy: -141.933257 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 4.983 (S_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: 242 Temperature: 1.150000 Total energy: -441.546035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.546035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.700955 (E_RNA) where: Base-Base interactions energy: -324.362 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.157 local terms energy: -128.046532 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -428.912797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.912797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.980697 (E_RNA) where: Base-Base interactions energy: -310.952 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.715 local terms energy: -125.518189 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -341.746330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.746330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.362269 (E_RNA) where: Base-Base interactions energy: -238.699 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.408 local terms energy: -119.255349 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 16.616 (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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -337.631753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.631753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.790931 (E_RNA) where: Base-Base interactions energy: -240.685 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.634 local terms energy: -117.472238 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 21.159 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -291.512353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.512353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.059942 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.942 local terms energy: -110.649492 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 23.548 (S_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: 243 Temperature: 0.900000 Total energy: -491.751727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.751727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.847160 (E_RNA) where: Base-Base interactions energy: -336.429 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.769 local terms energy: -161.649463 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 7.095 (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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -488.517241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.517241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.042797 (E_RNA) where: Base-Base interactions energy: -339.813 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.005 local terms energy: -153.224567 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -473.192320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.192320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.742295 (E_RNA) where: Base-Base interactions energy: -322.323 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.011 local terms energy: -157.407934 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -466.694009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.694009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.074782 (E_RNA) where: Base-Base interactions energy: -322.823 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.088 local terms energy: -150.163918 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -454.166764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.166764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.250638 (E_RNA) where: Base-Base interactions energy: -319.286 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.216 local terms energy: -142.019841 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 7.084 (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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -451.936171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.936171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.200783 (E_RNA) where: Base-Base interactions energy: -305.693 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.002 local terms energy: -151.320445 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -440.692913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.692913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.685976 (E_RNA) where: Base-Base interactions energy: -315.483 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.109 local terms energy: -131.470939 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -336.961484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.961484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.623887 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -96.157 Base-Backbone interact. energy: -0.624 local terms energy: -109.840655 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: 0.352 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 14.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -295.437129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.437129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.079283 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.709 local terms energy: -106.374786 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 21.642 (S_DIST_RNA) chem. 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: -315.071638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.071638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.376702 (E_RNA) where: Base-Base interactions energy: -222.793 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.222 local terms energy: -112.361566 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 20.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -494.610055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.364693 (E_RNA) where: Base-Base interactions energy: -338.616 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.002 local terms energy: -160.746334 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -477.799619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.799619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.411088 (E_RNA) where: Base-Base interactions energy: -331.914 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.728 local terms energy: -151.769069 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -479.893709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165620 (E_RNA) where: Base-Base interactions energy: -324.240 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.032 local terms energy: -160.893811 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -466.715890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.715890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.044637 (E_RNA) where: Base-Base interactions energy: -323.706 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.875 local terms energy: -148.463651 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 6.329 (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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -450.496389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.496389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.833315 (E_RNA) where: Base-Base interactions energy: -318.851 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.167 local terms energy: -136.815203 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 5.337 (S_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: 244 Temperature: 1.150000 Total energy: -457.503504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.503504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757127 (E_RNA) where: Base-Base interactions energy: -320.912 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.412 local terms energy: -141.432337 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -46.687 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -430.100917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.100917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.733790 (E_RNA) where: Base-Base interactions energy: -295.559 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.002 local terms energy: -142.173408 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 7.633 (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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -338.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.487157 (E_RNA) where: Base-Base interactions energy: -249.314 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.466 local terms energy: -107.707220 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -285.915630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.915630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.207667 (E_RNA) where: Base-Base interactions energy: -208.026 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.677 local terms energy: -98.504157 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 21.292 (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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -327.932200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.219205 (E_RNA) where: Base-Base interactions energy: -225.453 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.438 local terms energy: -114.328190 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 12.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -489.273899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.540220 (E_RNA) where: Base-Base interactions energy: -336.045 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.530 local terms energy: -157.965199 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 5.266 (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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -478.256071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.256071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.624394 (E_RNA) where: Base-Base interactions energy: -334.494 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.102 local terms energy: -149.028025 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -476.616890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.616890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.986544 (E_RNA) where: Base-Base interactions energy: -327.700 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.227 local terms energy: -154.059324 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -473.867650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.867650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033736 (E_RNA) where: Base-Base interactions energy: -320.295 where: short stacking energy: -133.881 Base-Backbone interact. energy: -0.002 local terms energy: -158.736617 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -452.639016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.639016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.520335 (E_RNA) where: Base-Base interactions energy: -314.210 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.969 local terms energy: -147.341315 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -439.343587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.343587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.712799 (E_RNA) where: Base-Base interactions energy: -309.441 where: short stacking energy: -137.731 Base-Backbone interact. energy: 0.431 local terms energy: -139.107489 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -440.078175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.078175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.548584 (E_RNA) where: Base-Base interactions energy: -322.899 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.009 local terms energy: -122.640611 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -374.507397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.507397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.236479 (E_RNA) where: Base-Base interactions energy: -254.571 where: short stacking energy: -105.845 Base-Backbone interact. energy: -0.158 local terms energy: -130.507167 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 10.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -303.046244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.046244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.368582 (E_RNA) where: Base-Base interactions energy: -209.075 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.463 local terms energy: -113.830836 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 20.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -310.463712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.463712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.270722 (E_RNA) where: Base-Base interactions energy: -216.476 where: short stacking energy: -74.953 Base-Backbone interact. energy: 2.396 local terms energy: -111.447073 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 14.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -504.083416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.694147 (E_RNA) where: Base-Base interactions energy: -346.224 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.814 local terms energy: -164.365817 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -492.264905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.264905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.770756 (E_RNA) where: Base-Base interactions energy: -341.897 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.314 local terms energy: -155.560495 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -486.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508712 (E_RNA) where: Base-Base interactions energy: -343.221 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.001 local terms energy: -149.286734 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -475.118395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.118395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897898 (E_RNA) where: Base-Base interactions energy: -326.584 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.608 local terms energy: -153.705884 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -454.094608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.094608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708498 (E_RNA) where: Base-Base interactions energy: -310.981 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.005 local terms energy: -152.722624 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -451.889212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.889212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.590822 (E_RNA) where: Base-Base interactions energy: -309.900 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.113 local terms energy: -147.578292 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 5.702 (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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -441.616865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.616865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.470563 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -139.141 Base-Backbone interact. energy: 0.310 local terms energy: -130.764138 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -366.888320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.888320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.091417 (E_RNA) where: Base-Base interactions energy: -255.623 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.387 local terms energy: -122.081297 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 11.203 (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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -301.546239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.546239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.965616 (E_RNA) where: Base-Base interactions energy: -209.351 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.761 local terms energy: -120.853452 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 29.419 (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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -268.106475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.106475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.099511 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -95.163 Base-Backbone interact. energy: 2.105 local terms energy: -101.702144 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 24.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -490.628637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.628637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.096592 (E_RNA) where: Base-Base interactions energy: -339.551 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.580 local terms energy: -155.965159 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -489.467443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.467443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.161521 (E_RNA) where: Base-Base interactions energy: -341.144 where: short stacking energy: -145.053 Base-Backbone interact. energy: -0.294 local terms energy: -153.723964 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -475.601292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.563292 (E_RNA) where: Base-Base interactions energy: -321.921 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.304 local terms energy: -160.338064 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -474.853456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.853456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.951381 (E_RNA) where: Base-Base interactions energy: -327.398 where: short stacking energy: -136.373 Base-Backbone interact. energy: -0.289 local terms energy: -153.264347 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 6.098 (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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -459.778390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.778390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575395 (E_RNA) where: Base-Base interactions energy: -319.630 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.644 local terms energy: -147.301514 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -437.694741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.694741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.936284 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -124.232 Base-Backbone interact. energy: -1.010 local terms energy: -134.763764 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -435.769661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.769661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051924 (E_RNA) where: Base-Base interactions energy: -313.203 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.050 local terms energy: -130.798946 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -372.304780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.304780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.329593 (E_RNA) where: Base-Base interactions energy: -265.296 where: short stacking energy: -114.703 Base-Backbone interact. energy: -1.131 local terms energy: -121.509349 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 14.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -329.485357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.485357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.556908 (E_RNA) where: Base-Base interactions energy: -232.675 where: short stacking energy: -97.335 Base-Backbone interact. energy: -0.294 local terms energy: -112.588703 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 16.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -283.750800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.750800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.496236 (E_RNA) where: Base-Base interactions energy: -201.411 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.394 local terms energy: -96.691059 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 14.745 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -490.755026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.755026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047801 (E_RNA) where: Base-Base interactions energy: -341.800 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.493 local terms energy: -155.019077 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -494.387395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.387395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714006 (E_RNA) where: Base-Base interactions energy: -350.851 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.617 local terms energy: -149.245224 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -479.177612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.177612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.973374 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.413 local terms energy: -161.742376 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -465.270062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.270062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.386601 (E_RNA) where: Base-Base interactions energy: -316.828 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.420 local terms energy: -153.138524 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -475.208531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.208531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908553 (E_RNA) where: Base-Base interactions energy: -335.819 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.285 local terms energy: -146.804545 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 7.700 (S_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: 248 Temperature: 1.150000 Total energy: -441.526626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.526626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.383547 (E_RNA) where: Base-Base interactions energy: -315.081 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.377 local terms energy: -130.786057 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -431.877570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.877570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.652042 (E_RNA) where: Base-Base interactions energy: -297.973 where: short stacking energy: -126.209 Base-Backbone interact. energy: 1.278 local terms energy: -140.085741 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -351.404900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.404900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.448329 (E_RNA) where: Base-Base interactions energy: -248.573 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.467 local terms energy: -113.147517 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -319.519754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.519754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.936508 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.219 local terms energy: -108.705478 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 20.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -297.557693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.557693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.997048 (E_RNA) where: Base-Base interactions energy: -205.852 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.810 local terms energy: -105.649009 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 13.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -505.812550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.812550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.276637 (E_RNA) where: Base-Base interactions energy: -355.182 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.010 local terms energy: -156.084507 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -46.431 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: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -483.892281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.073301 (E_RNA) where: Base-Base interactions energy: -337.555 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.157 local terms energy: -153.169245 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -470.355538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.355538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.691961 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.242 local terms energy: -140.972922 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -464.374939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.374939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.490784 (E_RNA) where: Base-Base interactions energy: -331.493 where: short stacking energy: -139.060 Base-Backbone interact. energy: -0.484 local terms energy: -137.514150 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -463.064352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.064352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820048 (E_RNA) where: Base-Base interactions energy: -317.387 where: short stacking energy: -132.227 Base-Backbone interact. energy: -0.001 local terms energy: -149.432258 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 3.756 (S_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: 249 Temperature: 1.150000 Total energy: -446.937604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.937604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.705148 (E_RNA) where: Base-Base interactions energy: -314.058 where: short stacking energy: -131.448 Base-Backbone interact. energy: 0.473 local terms energy: -139.120497 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 5.768 (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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -432.189235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.189235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.435451 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.322 local terms energy: -125.987370 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -307.134165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.134165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.197171 (E_RNA) where: Base-Base interactions energy: -215.799 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.394 local terms energy: -112.004281 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 21.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -331.965736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.965736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.675710 (E_RNA) where: Base-Base interactions energy: -234.957 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.117 local terms energy: -107.601943 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -295.481431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.481431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.166891 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -88.261 Base-Backbone interact. energy: -0.344 local terms energy: -115.692113 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 21.685 (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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -496.368820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.831266 (E_RNA) where: Base-Base interactions energy: -339.412 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.613 local terms energy: -164.087736 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -488.746666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.746666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.185321 (E_RNA) where: Base-Base interactions energy: -347.445 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.280 local terms energy: -147.029830 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -476.569649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.569649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.249529 (E_RNA) where: Base-Base interactions energy: -329.342 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.325 local terms energy: -151.582505 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -475.642938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.642938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.762435 (E_RNA) where: Base-Base interactions energy: -327.201 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.002 local terms energy: -153.559585 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 5.119 (S_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: 250 Temperature: 1.100000 Total energy: -450.198355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.198355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.488683 (E_RNA) where: Base-Base interactions energy: -319.467 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.007 local terms energy: -138.493799 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -451.709371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.709371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.156734 (E_RNA) where: Base-Base interactions energy: -322.228 where: short stacking energy: -126.160 Base-Backbone interact. energy: -0.455 local terms energy: -134.473917 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -45.796 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: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -444.963419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.963419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.022984 (E_RNA) where: Base-Base interactions energy: -309.465 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.004 local terms energy: -140.554353 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -326.262719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.262719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.407481 (E_RNA) where: Base-Base interactions energy: -228.353 where: short stacking energy: -106.670 Base-Backbone interact. energy: 4.173 local terms energy: -124.227214 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 22.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -344.322098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.322098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.806974 (E_RNA) where: Base-Base interactions energy: -233.441 where: short stacking energy: -105.414 Base-Backbone interact. energy: -0.342 local terms energy: -125.317602 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 13.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -344.749830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.749830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.701497 (E_RNA) where: Base-Base interactions energy: -241.736 where: short stacking energy: -114.208 Base-Backbone interact. energy: 1.647 local terms energy: -123.565416 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 16.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -501.462136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.462136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415435 (E_RNA) where: Base-Base interactions energy: -339.448 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.697 local terms energy: -166.270916 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -490.629541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.629541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.086434 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.632 local terms energy: -158.850463 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -475.577515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.577515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698243 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.279 local terms energy: -157.909342 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -455.103013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.103013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.424038 (E_RNA) where: Base-Base interactions energy: -313.641 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.230 local terms energy: -147.593623 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -457.963788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.963788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.410405 (E_RNA) where: Base-Base interactions energy: -319.246 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.001 local terms energy: -144.164226 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -43.916 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -440.212012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.212012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.831591 (E_RNA) where: Base-Base interactions energy: -306.935 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.029 local terms energy: -140.056842 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -438.957648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.957648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.742605 (E_RNA) where: Base-Base interactions energy: -301.913 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.004 local terms energy: -143.824630 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -358.422520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.422520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.433427 (E_RNA) where: Base-Base interactions energy: -249.200 where: short stacking energy: -109.826 Base-Backbone interact. energy: -1.662 local terms energy: -124.608094 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 16.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -340.673058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.673058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863969 (E_RNA) where: Base-Base interactions energy: -254.075 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.420 local terms energy: -112.369060 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 26.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -301.286331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.286331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.247830 (E_RNA) where: Base-Base interactions energy: -217.864 where: short stacking energy: -100.960 Base-Backbone interact. energy: -1.996 local terms energy: -96.387853 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 14.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -491.323039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.323039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.133331 (E_RNA) where: Base-Base interactions energy: -338.469 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.042 local terms energy: -159.622033 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -481.924189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.924189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106647 (E_RNA) where: Base-Base interactions energy: -337.592 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.000 local terms energy: -149.514419 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 5.182 (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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -470.283740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.283740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.604406 (E_RNA) where: Base-Base interactions energy: -328.435 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.001 local terms energy: -146.168384 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 4.321 (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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -478.030795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.030795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.775781 (E_RNA) where: Base-Base interactions energy: -340.750 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.001 local terms energy: -142.995962 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -468.638537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.064760 (E_RNA) where: Base-Base interactions energy: -319.462 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.157 local terms energy: -155.446222 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -443.309868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.309868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.635475 (E_RNA) where: Base-Base interactions energy: -308.006 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.690 local terms energy: -141.010213 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -440.899928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.899928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.468654 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.568 local terms energy: -131.939654 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -343.645921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.645921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.101206 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -112.263 Base-Backbone interact. energy: -0.654 local terms energy: -117.938228 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 14.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -344.419622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.419622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.564484 (E_RNA) where: Base-Base interactions energy: -259.706 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.214 local terms energy: -99.644287 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -356.286925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.286925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.349950 (E_RNA) where: Base-Base interactions energy: -253.162 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.076 local terms energy: -110.112405 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 7.063 (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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -497.948606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.948606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164258 (E_RNA) where: Base-Base interactions energy: -340.671 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.281 local terms energy: -163.212950 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -485.798296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.798296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.719442 (E_RNA) where: Base-Base interactions energy: -336.386 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.284 local terms energy: -153.050143 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -469.934916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.934916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.128767 (E_RNA) where: Base-Base interactions energy: -325.607 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.497 local terms energy: -150.025083 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -471.960094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.960094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.614197 (E_RNA) where: Base-Base interactions energy: -333.345 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.001 local terms energy: -145.268448 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -448.034423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.034423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.356705 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -134.106 Base-Backbone interact. energy: -1.182 local terms energy: -133.176880 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -453.539822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.539822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.717008 (E_RNA) where: Base-Base interactions energy: -317.071 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.700 local terms energy: -142.946006 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -426.441874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.441874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.603949 (E_RNA) where: Base-Base interactions energy: -286.718 where: short stacking energy: -131.442 Base-Backbone interact. energy: -1.178 local terms energy: -145.241809 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -356.790441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.790441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.915933 (E_RNA) where: Base-Base interactions energy: -251.805 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.253 local terms energy: -118.858634 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 14.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -340.758274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.758274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.841321 (E_RNA) where: Base-Base interactions energy: -236.570 where: short stacking energy: -97.896 Base-Backbone interact. energy: 0.006 local terms energy: -116.693687 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 12.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -344.092852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.092852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.809058 (E_RNA) where: Base-Base interactions energy: -233.036 where: short stacking energy: -108.345 Base-Backbone interact. energy: -0.285 local terms energy: -116.487869 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -493.371265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.371265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887319 (E_RNA) where: Base-Base interactions energy: -343.349 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.149 local terms energy: -155.389080 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -480.472673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.472673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.724342 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.001 local terms energy: -147.490880 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -482.510043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.510043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.234440 (E_RNA) where: Base-Base interactions energy: -331.626 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.000 local terms energy: -155.608246 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -470.424049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.424049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464161 (E_RNA) where: Base-Base interactions energy: -321.275 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.049 local terms energy: -153.139921 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 4.040 (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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -444.819170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.819170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.249132 (E_RNA) where: Base-Base interactions energy: -311.630 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.301 local terms energy: -139.318078 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 6.430 (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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -453.107679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.107679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.033777 (E_RNA) where: Base-Base interactions energy: -318.015 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.004 local terms energy: -140.721874 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -372.690374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.690374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.377621 (E_RNA) where: Base-Base interactions energy: -253.699 where: short stacking energy: -106.803 Base-Backbone interact. energy: 0.603 local terms energy: -135.281126 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 15.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -422.935510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.935510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.526311 (E_RNA) where: Base-Base interactions energy: -292.151 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.001 local terms energy: -135.374276 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -341.173046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.173046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.502020 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.647 local terms energy: -118.076705 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 19.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -315.889691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.889691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.175972 (E_RNA) where: Base-Base interactions energy: -220.482 where: short stacking energy: -101.976 Base-Backbone interact. energy: -1.480 local terms energy: -107.214349 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 13.286 (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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -493.449560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.022834 (E_RNA) where: Base-Base interactions energy: -332.002 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.001 local terms energy: -168.043985 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -486.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493790 (E_RNA) where: Base-Base interactions energy: -331.534 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.001 local terms energy: -159.958913 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -473.495526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.495526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.915679 (E_RNA) where: Base-Base interactions energy: -335.461 where: short stacking energy: -134.616 Base-Backbone interact. energy: -0.003 local terms energy: -144.451683 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 6.420 (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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -475.284046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.284046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600086 (E_RNA) where: Base-Base interactions energy: -328.420 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.156 local terms energy: -153.024312 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -434.134182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.134182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.002637 (E_RNA) where: Base-Base interactions energy: -297.722 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.577 local terms energy: -143.704422 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -445.013200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.013200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.415329 (E_RNA) where: Base-Base interactions energy: -307.748 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.681 local terms energy: -141.986347 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 5.402 (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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -370.248176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.248176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.969833 (E_RNA) where: Base-Base interactions energy: -265.775 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.531 local terms energy: -123.664544 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 19.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -401.175847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.175847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.486306 (E_RNA) where: Base-Base interactions energy: -281.563 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.692 local terms energy: -128.231607 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -364.628378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.628378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.936149 (E_RNA) where: Base-Base interactions energy: -250.704 where: short stacking energy: -108.153 Base-Backbone interact. energy: -0.540 local terms energy: -122.659566 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -364.768849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.768849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.182116 (E_RNA) where: Base-Base interactions energy: -254.727 where: short stacking energy: -107.469 Base-Backbone interact. energy: 3.210 local terms energy: -123.664944 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 10.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -491.665104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.519895 (E_RNA) where: Base-Base interactions energy: -336.603 where: short stacking energy: -148.411 Base-Backbone interact. energy: 0.136 local terms energy: -160.053115 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -476.166840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.166840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.700077 (E_RNA) where: Base-Base interactions energy: -333.637 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.008 local terms energy: -149.341979 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -479.492415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.492415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.851749 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.000 local terms energy: -157.561564 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -461.686507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.686507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.804616 (E_RNA) where: Base-Base interactions energy: -319.920 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.001 local terms energy: -145.882979 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -448.719258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.719258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.201027 (E_RNA) where: Base-Base interactions energy: -304.581 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.150 local terms energy: -151.240471 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -419.554835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.554835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.913332 (E_RNA) where: Base-Base interactions energy: -292.000 where: short stacking energy: -125.057 Base-Backbone interact. energy: 0.464 local terms energy: -134.377070 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -417.757911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.757911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.508088 (E_RNA) where: Base-Base interactions energy: -303.453 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.332 local terms energy: -119.722989 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -366.905251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.905251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412386 (E_RNA) where: Base-Base interactions energy: -245.026 where: short stacking energy: -109.006 Base-Backbone interact. energy: -0.394 local terms energy: -140.992433 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 19.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -389.934556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.934556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.340555 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.536 local terms energy: -129.479786 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -360.472460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.472460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.601172 (E_RNA) where: Base-Base interactions energy: -246.249 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.892 local terms energy: -125.511461 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 12.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -496.164506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.164506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830574 (E_RNA) where: Base-Base interactions energy: -338.720 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.053 local terms energy: -163.057931 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -490.997456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.997456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705445 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.005 local terms energy: -158.095798 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -467.220472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.220472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.690465 (E_RNA) where: Base-Base interactions energy: -334.001 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.503 local terms energy: -138.814372 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -467.405496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.405496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.314051 (E_RNA) where: Base-Base interactions energy: -330.422 where: short stacking energy: -149.658 Base-Backbone interact. energy: 0.174 local terms energy: -143.066592 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -464.053162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840019 (E_RNA) where: Base-Base interactions energy: -333.838 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.003 local terms energy: -135.998985 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 5.787 (S_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: 257 Temperature: 1.150000 Total energy: -422.165390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.165390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.147334 (E_RNA) where: Base-Base interactions energy: -299.755 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.306 local terms energy: -127.086332 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -415.468823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.468823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.954252 (E_RNA) where: Base-Base interactions energy: -285.540 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.007 local terms energy: -134.407424 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -375.110328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.110328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274453 (E_RNA) where: Base-Base interactions energy: -258.817 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.759 local terms energy: -123.698181 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 8.164 (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: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -343.332190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.332190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.295902 (E_RNA) where: Base-Base interactions energy: -241.820 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.739 local terms energy: -114.736604 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 13.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -365.526354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.526354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.581292 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.015 local terms energy: -128.674959 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -45.116 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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -494.318682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.318682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.381292 (E_RNA) where: Base-Base interactions energy: -341.211 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.290 local terms energy: -157.909472 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -485.940793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191912 (E_RNA) where: Base-Base interactions energy: -331.115 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.075927 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -477.669473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.669473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.432172 (E_RNA) where: Base-Base interactions energy: -327.428 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.001 local terms energy: -156.948543 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -458.574971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.574971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.982758 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.217 local terms energy: -145.456407 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -467.046734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.046734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.108357 (E_RNA) where: Base-Base interactions energy: -327.022 where: short stacking energy: -137.149 Base-Backbone interact. energy: -0.157 local terms energy: -146.929477 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -434.324145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.324145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.468469 (E_RNA) where: Base-Base interactions energy: -304.640 where: short stacking energy: -137.964 Base-Backbone interact. energy: 0.955 local terms energy: -135.783632 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -396.805793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.805793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.341828 (E_RNA) where: Base-Base interactions energy: -287.641 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.081 local terms energy: -115.560335 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -402.512039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.512039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.419937 (E_RNA) where: Base-Base interactions energy: -281.345 where: short stacking energy: -112.741 Base-Backbone interact. energy: 0.634 local terms energy: -130.085692 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -375.429976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.429976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.027803 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -123.489 Base-Backbone interact. energy: -0.009 local terms energy: -122.252549 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 14.598 (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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -278.377076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.377076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.208402 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -87.160 Base-Backbone interact. energy: 0.414 local terms energy: -100.362043 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 21.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -488.087915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.087915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.380805 (E_RNA) where: Base-Base interactions energy: -340.898 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.995 local terms energy: -152.487401 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 6.293 (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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -472.429695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.429695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.697144 (E_RNA) where: Base-Base interactions energy: -329.003 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.065 local terms energy: -150.731810 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -477.682704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.682704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.880150 (E_RNA) where: Base-Base interactions energy: -335.798 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.003 local terms energy: -148.079429 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -461.295469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.295469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983515 (E_RNA) where: Base-Base interactions energy: -322.333 where: short stacking energy: -127.070 Base-Backbone interact. energy: -0.001 local terms energy: -144.649885 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -424.929414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.929414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.642297 (E_RNA) where: Base-Base interactions energy: -290.897 where: short stacking energy: -125.601 Base-Backbone interact. energy: -0.002 local terms energy: -138.743458 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -458.636256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.636256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.779816 (E_RNA) where: Base-Base interactions energy: -309.920 where: short stacking energy: -135.705 Base-Backbone interact. energy: -1.051 local terms energy: -152.809418 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -395.266531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.266531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.917124 (E_RNA) where: Base-Base interactions energy: -267.638 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.002 local terms energy: -135.416039 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -375.278859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.278859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.391929 (E_RNA) where: Base-Base interactions energy: -259.610 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.601 local terms energy: -128.181150 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 13.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -381.748445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.748445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.689085 (E_RNA) where: Base-Base interactions energy: -269.194 where: short stacking energy: -116.784 Base-Backbone interact. energy: -0.016 local terms energy: -122.070931 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -322.520136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.520136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.423268 (E_RNA) where: Base-Base interactions energy: -214.332 where: short stacking energy: -81.452 Base-Backbone interact. energy: -0.407 local terms energy: -124.683418 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 16.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -499.568777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.568777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.959058 (E_RNA) where: Base-Base interactions energy: -343.829 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.042 local terms energy: -162.088359 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 6.390 (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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -481.081399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.081399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.843367 (E_RNA) where: Base-Base interactions energy: -331.199 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.004 local terms energy: -155.640360 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 5.762 (S_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: 260 Temperature: 1.000000 Total energy: -476.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.630495 (E_RNA) where: Base-Base interactions energy: -329.428 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.299 local terms energy: -153.090488 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -462.421167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.421167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.402223 (E_RNA) where: Base-Base interactions energy: -314.944 where: short stacking energy: -130.356 Base-Backbone interact. energy: -0.281 local terms energy: -153.177463 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.510 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -439.812970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.812970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.789080 (E_RNA) where: Base-Base interactions energy: -295.561 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.005 local terms energy: -149.223013 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 4.976 (S_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: -453.923209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.923209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.996668 (E_RNA) where: Base-Base interactions energy: -313.117 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.003 local terms energy: -145.876280 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -419.004661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.004661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.875306 (E_RNA) where: Base-Base interactions energy: -292.894 where: short stacking energy: -130.943 Base-Backbone interact. energy: -0.004 local terms energy: -137.206213 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 10.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -408.170433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.170433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.601644 (E_RNA) where: Base-Base interactions energy: -287.248 where: short stacking energy: -127.602 Base-Backbone interact. energy: -0.281 local terms energy: -129.750937 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -384.760814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.760814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.188257 (E_RNA) where: Base-Base interactions energy: -262.756 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.602 local terms energy: -130.829862 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -336.110672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.110672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.350782 (E_RNA) where: Base-Base interactions energy: -239.712 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.306 local terms energy: -115.333191 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 19.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -498.556845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.556845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.686809 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.000 local terms energy: -158.914761 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -481.786292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.786292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.172435 (E_RNA) where: Base-Base interactions energy: -333.182 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.001 local terms energy: -155.629062 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -483.198436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.071179 (E_RNA) where: Base-Base interactions energy: -325.172 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.359 local terms energy: -163.540230 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 5.873 (S_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: 261 Temperature: 1.050000 Total energy: -467.188394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.188394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.568247 (E_RNA) where: Base-Base interactions energy: -316.039 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.001 local terms energy: -156.651772 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -461.506656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449176 (E_RNA) where: Base-Base interactions energy: -316.313 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.299 local terms energy: -150.837133 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -457.626567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.626567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.093777 (E_RNA) where: Base-Base interactions energy: -311.163 where: short stacking energy: -142.948 Base-Backbone interact. energy: -1.314 local terms energy: -150.616360 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 5.467 (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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -400.487140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.487140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.153410 (E_RNA) where: Base-Base interactions energy: -283.162 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.014 local terms energy: -128.165603 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -384.694939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.129525 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.301 local terms energy: -130.715950 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -363.937381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.937381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.043894 (E_RNA) where: Base-Base interactions energy: -254.454 where: short stacking energy: -103.759 Base-Backbone interact. energy: -0.192 local terms energy: -118.397467 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 9.107 (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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -294.024818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.024818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.309813 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.446 local terms energy: -114.046800 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 20.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -497.017853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221922 (E_RNA) where: Base-Base interactions energy: -345.282 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.171 local terms energy: -156.769295 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -478.133732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.133732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553852 (E_RNA) where: Base-Base interactions energy: -331.958 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.510 local terms energy: -152.865911 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -482.754430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.754430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.188668 (E_RNA) where: Base-Base interactions energy: -336.230 where: short stacking energy: -133.658 Base-Backbone interact. energy: 0.345 local terms energy: -153.304166 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -469.406467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.406467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.481659 (E_RNA) where: Base-Base interactions energy: -331.184 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.620 local terms energy: -144.678349 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 7.075 (S_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: 262 Temperature: 1.100000 Total energy: -457.510249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.510249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.897626 (E_RNA) where: Base-Base interactions energy: -315.713 where: short stacking energy: -138.117 Base-Backbone interact. energy: 3.901 local terms energy: -150.085221 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -466.089552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.089552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.595647 (E_RNA) where: Base-Base interactions energy: -321.260 where: short stacking energy: -129.636 Base-Backbone interact. energy: -0.041 local terms energy: -150.295195 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -411.489134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.489134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.186647 (E_RNA) where: Base-Base interactions energy: -303.650 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.432 local terms energy: -121.004361 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 11.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -410.489003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.489003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.086251 (E_RNA) where: Base-Base interactions energy: -293.383 where: short stacking energy: -121.423 Base-Backbone interact. energy: -0.622 local terms energy: -127.687402 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 10.597 (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: 262 Temperature: 1.300000 Total energy: -375.679859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.679859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.953425 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.103 local terms energy: -128.398779 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -290.922455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.922455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.135306 (E_RNA) where: Base-Base interactions energy: -202.624 where: short stacking energy: -97.812 Base-Backbone interact. energy: -0.106 local terms energy: -113.404402 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 25.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -490.277274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.277274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.459583 (E_RNA) where: Base-Base interactions energy: -337.691 where: short stacking energy: -150.643 Base-Backbone interact. energy: -1.798 local terms energy: -156.970395 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -493.231100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.231100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766694 (E_RNA) where: Base-Base interactions energy: -343.061 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.002 local terms energy: -155.703861 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -483.565833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.565833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.490192 (E_RNA) where: Base-Base interactions energy: -336.787 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.818 local terms energy: -153.650663 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -476.604968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.604968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.289860 (E_RNA) where: Base-Base interactions energy: -323.488 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.001 local terms energy: -157.823707 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -454.004379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.004379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.564896 (E_RNA) where: Base-Base interactions energy: -322.043 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.001 local terms energy: -137.520872 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -447.333259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.333259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.364813 (E_RNA) where: Base-Base interactions energy: -314.001 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.001 local terms energy: -137.363249 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -425.972030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.972030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.953039 (E_RNA) where: Base-Base interactions energy: -301.182 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.032 local terms energy: -137.760088 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -407.797926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.797926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.181762 (E_RNA) where: Base-Base interactions energy: -287.929 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.016 local terms energy: -127.236573 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -401.356770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.356770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.989551 (E_RNA) where: Base-Base interactions energy: -272.071 where: short stacking energy: -125.022 Base-Backbone interact. energy: -0.009 local terms energy: -135.909701 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -292.703937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.703937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.843149 (E_RNA) where: Base-Base interactions energy: -204.749 where: short stacking energy: -96.403 Base-Backbone interact. energy: -0.139 local terms energy: -116.955492 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 29.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -484.838772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.466442 (E_RNA) where: Base-Base interactions energy: -333.827 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.015 local terms energy: -156.625044 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -486.491850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309559 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.001 local terms energy: -160.223769 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -475.341904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.341904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.156015 (E_RNA) where: Base-Base interactions energy: -328.961 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.280 local terms energy: -150.929027 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -465.631069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.631069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.613501 (E_RNA) where: Base-Base interactions energy: -322.331 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.323 local terms energy: -147.960214 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -463.205021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.205021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.356436 (E_RNA) where: Base-Base interactions energy: -314.268 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.004 local terms energy: -154.084232 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -451.962370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.962370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.653879 (E_RNA) where: Base-Base interactions energy: -316.779 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.028 local terms energy: -140.846359 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -423.359834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.359834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.302657 (E_RNA) where: Base-Base interactions energy: -293.921 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.168 local terms energy: -137.214328 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 7.943 (S_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: 264 Temperature: 1.250000 Total energy: -395.762394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.762394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.477529 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -105.465 Base-Backbone interact. energy: -0.288 local terms energy: -137.775728 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -429.201784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.201784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.951784 (E_RNA) where: Base-Base interactions energy: -305.088 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.826 local terms energy: -128.038367 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 4.750 (S_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: 264 Temperature: 1.350000 Total energy: -277.441281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.524571 (E_RNA) where: Base-Base interactions energy: -200.767 where: short stacking energy: -82.284 Base-Backbone interact. energy: -1.444 local terms energy: -94.313533 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 19.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -484.958219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.958219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547079 (E_RNA) where: Base-Base interactions energy: -338.149 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.010 local terms energy: -152.388017 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -483.097909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.097909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.024635 (E_RNA) where: Base-Base interactions energy: -329.677 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.827 local terms energy: -157.521516 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -476.678163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.678163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994041 (E_RNA) where: Base-Base interactions energy: -332.538 where: short stacking energy: -138.099 Base-Backbone interact. energy: -0.956 local terms energy: -150.499911 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -461.807118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.807118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675810 (E_RNA) where: Base-Base interactions energy: -316.765 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.000 local terms energy: -150.632868 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -461.906779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.906779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.220217 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -135.637 Base-Backbone interact. energy: 0.964 local terms energy: -143.862155 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -437.033513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.033513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.966877 (E_RNA) where: Base-Base interactions energy: -305.740 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.004 local terms energy: -141.693705 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -430.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.788207 (E_RNA) where: Base-Base interactions energy: -293.929 where: short stacking energy: -131.403 Base-Backbone interact. energy: -0.296 local terms energy: -141.562536 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -422.431256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.431256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.270020 (E_RNA) where: Base-Base interactions energy: -298.739 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.406 local terms energy: -128.124876 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -43.314 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: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -356.817829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.189027 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.460 local terms energy: -110.237795 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 16.371 (S_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: 265 Temperature: 1.350000 Total energy: -280.050163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.050163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.904284 (E_RNA) where: Base-Base interactions energy: -203.128 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.053 local terms energy: -96.722839 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -29.983 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -487.565094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.565094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.661783 (E_RNA) where: Base-Base interactions energy: -337.085 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.041 local terms energy: -155.535448 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 5.097 (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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -487.789895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.789895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.167258 (E_RNA) where: Base-Base interactions energy: -340.152 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.576 local terms energy: -152.438631 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -464.635920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.635920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.924003 (E_RNA) where: Base-Base interactions energy: -325.135 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.001 local terms energy: -143.894174 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -457.825213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.825213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.138965 (E_RNA) where: Base-Base interactions energy: -334.010 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.001 local terms energy: -130.196082 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -452.414285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.414285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.300073 (E_RNA) where: Base-Base interactions energy: -318.291 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.003 local terms energy: -143.033939 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -465.790591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.790591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249780 (E_RNA) where: Base-Base interactions energy: -323.282 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.312 local terms energy: -148.655038 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 6.459 (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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -423.649321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.649321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.536770 (E_RNA) where: Base-Base interactions energy: -307.746 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.046 local terms energy: -120.745146 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -434.237754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.237754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.406668 (E_RNA) where: Base-Base interactions energy: -301.976 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.899 local terms energy: -137.532284 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -298.035978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.035978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.861932 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.150 local terms energy: -111.439268 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 13.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -325.700307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.700307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.616431 (E_RNA) where: Base-Base interactions energy: -224.226 where: short stacking energy: -103.868 Base-Backbone interact. energy: 0.047 local terms energy: -120.438054 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 18.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -489.834734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.834734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726245 (E_RNA) where: Base-Base interactions energy: -335.913 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.280 local terms energy: -159.379768 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -474.077975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.077975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.499228 (E_RNA) where: Base-Base interactions energy: -335.970 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.462 local terms energy: -143.066731 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -469.219622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.219622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.975873 (E_RNA) where: Base-Base interactions energy: -327.513 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.294 local terms energy: -146.168661 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -454.228033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.237601 (E_RNA) where: Base-Base interactions energy: -315.838 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.001 local terms energy: -145.241723 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -433.345204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.345204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.421910 (E_RNA) where: Base-Base interactions energy: -306.136 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.519 local terms energy: -140.647311 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -432.740936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.740936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.320777 (E_RNA) where: Base-Base interactions energy: -302.598 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.004 local terms energy: -134.719541 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 4.580 (S_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: -442.332933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.332933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.746882 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.399 local terms energy: -136.788392 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -424.708599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.708599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.037643 (E_RNA) where: Base-Base interactions energy: -295.770 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.001 local terms energy: -133.267324 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -309.714167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.714167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.078617 (E_RNA) where: Base-Base interactions energy: -217.252 where: short stacking energy: -85.591 Base-Backbone interact. energy: -0.690 local terms energy: -110.136103 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 18.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -312.143192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.143192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.367473 (E_RNA) where: Base-Base interactions energy: -223.312 where: short stacking energy: -101.104 Base-Backbone interact. energy: 0.467 local terms energy: -111.905655 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 20.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -484.714386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.714386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.338733 (E_RNA) where: Base-Base interactions energy: -329.013 where: short stacking energy: -135.967 Base-Backbone interact. energy: -1.218 local terms energy: -160.107013 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -484.040669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.018897 (E_RNA) where: Base-Base interactions energy: -334.890 where: short stacking energy: -142.467 Base-Backbone interact. energy: 0.031 local terms energy: -155.003161 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -462.175161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.175161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.794806 (E_RNA) where: Base-Base interactions energy: -329.421 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.005 local terms energy: -137.368442 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -467.836584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.836584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.906426 (E_RNA) where: Base-Base interactions energy: -331.836 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.051 local terms energy: -142.019491 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -448.794372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.794372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.602102 (E_RNA) where: Base-Base interactions energy: -307.794 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.014 local terms energy: -150.794211 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -441.724060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.724060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.649684 (E_RNA) where: Base-Base interactions energy: -315.637 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.476 local terms energy: -131.536657 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 5.926 (S_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: -410.872680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.872680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.134272 (E_RNA) where: Base-Base interactions energy: -291.740 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.005 local terms energy: -124.647478 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -412.084738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.084738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.073504 (E_RNA) where: Base-Base interactions energy: -302.950 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.211 local terms energy: -116.912935 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -336.389736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.197582 (E_RNA) where: Base-Base interactions energy: -226.878 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.938 local terms energy: -119.381396 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -319.263452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.263452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.229919 (E_RNA) where: Base-Base interactions energy: -219.074 where: short stacking energy: -110.864 Base-Backbone interact. energy: 1.635 local terms energy: -123.790934 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 21.966 (S_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: 269 Temperature: 0.900000 Total energy: -489.452984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.452984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628661 (E_RNA) where: Base-Base interactions energy: -339.779 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.054 local terms energy: -153.795535 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -482.902682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.902682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604745 (E_RNA) where: Base-Base interactions energy: -342.804 where: short stacking energy: -150.357 Base-Backbone interact. energy: 0.082 local terms energy: -145.882272 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -457.511775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.094764 (E_RNA) where: Base-Base interactions energy: -317.831 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.000 local terms energy: -147.321710 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -463.602500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.996132 (E_RNA) where: Base-Base interactions energy: -322.760 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.002 local terms energy: -148.370253 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -448.890764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.890764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.333502 (E_RNA) where: Base-Base interactions energy: -317.690 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.020 local terms energy: -136.623938 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -452.239919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.239919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.059879 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.050 local terms energy: -144.142664 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -398.748801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.748801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.887996 (E_RNA) where: Base-Base interactions energy: -269.126 where: short stacking energy: -110.382 Base-Backbone interact. energy: -0.957 local terms energy: -134.805043 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -411.547641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.547641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.283825 (E_RNA) where: Base-Base interactions energy: -279.513 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.020 local terms energy: -137.789323 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -354.354305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.354305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.803446 (E_RNA) where: Base-Base interactions energy: -248.609 where: short stacking energy: -105.460 Base-Backbone interact. energy: -1.111 local terms energy: -118.083748 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 13.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -396.830820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.830820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.811442 (E_RNA) where: Base-Base interactions energy: -273.340 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.010 local terms energy: -140.461429 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 16.981 (S_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: 270 Temperature: 0.900000 Total energy: -500.207521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.207521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174100 (E_RNA) where: Base-Base interactions energy: -340.975 where: short stacking energy: -148.029 Base-Backbone interact. energy: 0.482 local terms energy: -166.681401 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -487.580754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.580754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.405468 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.868 local terms energy: -150.022451 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -46.846 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -470.876153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.946221 (E_RNA) where: Base-Base interactions energy: -332.976 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.002 local terms energy: -149.164409 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -450.026582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.026582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419561 (E_RNA) where: Base-Base interactions energy: -314.968 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.002 local terms energy: -140.449421 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -443.798552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.798552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.640755 (E_RNA) where: Base-Base interactions energy: -311.513 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.053 local terms energy: -138.386051 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -444.705288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.705288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.833713 (E_RNA) where: Base-Base interactions energy: -312.633 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.124 local terms energy: -139.876161 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -389.861471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.524534 (E_RNA) where: Base-Base interactions energy: -274.681 where: short stacking energy: -108.674 Base-Backbone interact. energy: -0.295 local terms energy: -124.549119 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -375.391144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.391144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312156 (E_RNA) where: Base-Base interactions energy: -264.024 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.310 local terms energy: -121.977688 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -412.848362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.848362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.628605 (E_RNA) where: Base-Base interactions energy: -279.329 where: short stacking energy: -126.389 Base-Backbone interact. energy: -1.285 local terms energy: -144.014106 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 11.780 (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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -340.051145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.051145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.579958 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -93.716 Base-Backbone interact. energy: -0.442 local terms energy: -110.586783 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 9.529 (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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -491.502783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.502783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308263 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.228 local terms energy: -160.797955 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 5.805 (S_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: 271 Temperature: 0.950000 Total energy: -481.129178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.129178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.850259 (E_RNA) where: Base-Base interactions energy: -326.245 where: short stacking energy: -139.165 Base-Backbone interact. energy: 0.041 local terms energy: -160.646421 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -473.420255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.420255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429774 (E_RNA) where: Base-Base interactions energy: -328.000 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.000 local terms energy: -154.849294 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -447.293706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.293706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395068 (E_RNA) where: Base-Base interactions energy: -307.503 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.912 local terms energy: -144.979654 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -464.997205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.997205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.714307 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.005 local terms energy: -146.424399 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -425.701288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.701288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.742488 (E_RNA) where: Base-Base interactions energy: -286.476 where: short stacking energy: -125.703 Base-Backbone interact. energy: -0.159 local terms energy: -145.016076 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -429.371173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.371173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.396460 (E_RNA) where: Base-Base interactions energy: -299.877 where: short stacking energy: -129.987 Base-Backbone interact. energy: -0.484 local terms energy: -136.193399 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -421.921415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.921415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.108814 (E_RNA) where: Base-Base interactions energy: -288.552 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.001 local terms energy: -145.757274 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 12.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -375.484345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.484345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.389749 (E_RNA) where: Base-Base interactions energy: -268.528 where: short stacking energy: -117.121 Base-Backbone interact. energy: -1.507 local terms energy: -118.355144 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 12.905 (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: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -314.963692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.963692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.534592 (E_RNA) where: Base-Base interactions energy: -214.315 where: short stacking energy: -82.152 Base-Backbone interact. energy: 0.697 local terms energy: -113.916970 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -494.420234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.420234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.855969 (E_RNA) where: Base-Base interactions energy: -344.721 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.003 local terms energy: -156.132142 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.702 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -478.859899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.859899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956883 (E_RNA) where: Base-Base interactions energy: -331.713 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.001 local terms energy: -152.249886 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -462.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135035 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.001 local terms energy: -143.144718 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -441.887344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.887344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.421865 (E_RNA) where: Base-Base interactions energy: -317.205 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.437 local terms energy: -132.863225 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -420.117345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.117345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.192245 (E_RNA) where: Base-Base interactions energy: -293.564 where: short stacking energy: -133.260 Base-Backbone interact. energy: 0.787 local terms energy: -131.415543 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -40.913 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -457.413605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.578941 (E_RNA) where: Base-Base interactions energy: -320.096 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.015 local terms energy: -143.468633 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -429.881509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.178198 (E_RNA) where: Base-Base interactions energy: -303.711 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.001 local terms energy: -138.127990 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -428.577663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.577663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.416913 (E_RNA) where: Base-Base interactions energy: -295.778 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.990 local terms energy: -139.649196 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -389.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.281902 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -125.469 Base-Backbone interact. energy: -0.022 local terms energy: -133.148365 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 11.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -323.690098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.690098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.128175 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -104.441 Base-Backbone interact. energy: -0.789 local terms energy: -102.907835 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -9.572 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -493.760797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.760797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402413 (E_RNA) where: Base-Base interactions energy: -341.445 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.280 local terms energy: -157.677089 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -475.518435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.518435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.451111 (E_RNA) where: Base-Base interactions energy: -324.605 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.000 local terms energy: -156.846230 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -465.940062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.233260 (E_RNA) where: Base-Base interactions energy: -314.396 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.346 local terms energy: -159.491412 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -430.577411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.577411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.508516 (E_RNA) where: Base-Base interactions energy: -295.998 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.896 local terms energy: -137.614831 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -437.384147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.384147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.658131 (E_RNA) where: Base-Base interactions energy: -308.274 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.043 local terms energy: -139.371535 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -465.449176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.449176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.011872 (E_RNA) where: Base-Base interactions energy: -312.569 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.436 local terms energy: -158.007234 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -433.721417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.721417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.345606 (E_RNA) where: Base-Base interactions energy: -295.090 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.280 local terms energy: -150.086532 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -416.207853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.207853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.979289 (E_RNA) where: Base-Base interactions energy: -286.513 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.289 local terms energy: -140.316922 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -403.843111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.843111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186880 (E_RNA) where: Base-Base interactions energy: -285.612 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.050 local terms energy: -123.524254 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -333.460881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.460881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.546931 (E_RNA) where: Base-Base interactions energy: -230.258 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.427 local terms energy: -114.861478 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 12.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -482.015400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.015400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017851 (E_RNA) where: Base-Base interactions energy: -335.536 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.313 local terms energy: -152.168635 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 6.002 (S_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: 274 Temperature: 0.950000 Total energy: -476.731210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.731210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.211445 (E_RNA) where: Base-Base interactions energy: -332.104 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.002 local terms energy: -150.195019 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -462.923716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.923716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883100 (E_RNA) where: Base-Base interactions energy: -312.671 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.055 local terms energy: -159.156861 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 8.959 (S_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: 274 Temperature: 1.050000 Total energy: -479.503271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.503271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179835 (E_RNA) where: Base-Base interactions energy: -327.922 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.612 local terms energy: -159.645969 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -465.819942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.457608 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.001 local terms energy: -147.693685 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -410.851530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.851530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.111291 (E_RNA) where: Base-Base interactions energy: -296.780 where: short stacking energy: -122.673 Base-Backbone interact. energy: -0.050 local terms energy: -119.280656 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -436.836151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.836151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.336924 (E_RNA) where: Base-Base interactions energy: -307.278 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.002 local terms energy: -141.056637 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -422.604832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.604832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.991598 (E_RNA) where: Base-Base interactions energy: -304.820 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.301 local terms energy: -123.870496 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -406.656912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.656912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.540643 (E_RNA) where: Base-Base interactions energy: -274.166 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.012 local terms energy: -137.362280 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -353.502082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.502082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.722161 (E_RNA) where: Base-Base interactions energy: -244.824 where: short stacking energy: -116.386 Base-Backbone interact. energy: 0.060 local terms energy: -122.957684 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 14.220 (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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -480.485034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.485034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.858043 (E_RNA) where: Base-Base interactions energy: -330.942 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.548 local terms energy: -154.368250 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -482.436545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.436545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.545183 (E_RNA) where: Base-Base interactions energy: -337.131 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.000 local terms energy: -151.414237 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 6.109 (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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -452.487112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.487112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.820750 (E_RNA) where: Base-Base interactions energy: -311.677 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.545 local terms energy: -147.598449 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 7.334 (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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -469.086651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.086651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.642521 (E_RNA) where: Base-Base interactions energy: -312.937 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.282 local terms energy: -164.423786 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -455.260257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.260257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.749802 (E_RNA) where: Base-Base interactions energy: -311.671 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.042 local terms energy: -148.530110 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -427.999883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.999883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.344267 (E_RNA) where: Base-Base interactions energy: -305.655 where: short stacking energy: -134.157 Base-Backbone interact. energy: -0.005 local terms energy: -134.684348 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -417.495412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.495412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.688441 (E_RNA) where: Base-Base interactions energy: -286.202 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.000 local terms energy: -143.486653 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 12.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -410.077193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.077193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.297732 (E_RNA) where: Base-Base interactions energy: -278.061 where: short stacking energy: -114.920 Base-Backbone interact. energy: -0.003 local terms energy: -138.234576 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 6.221 (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: 275 Temperature: 1.300000 Total energy: -424.474474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.474474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.723507 (E_RNA) where: Base-Base interactions energy: -294.137 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.000 local terms energy: -134.585817 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -383.387955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.387955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.230004 (E_RNA) where: Base-Base interactions energy: -272.244 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.746 local terms energy: -118.240064 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 7.842 (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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -497.817734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.817734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474432 (E_RNA) where: Base-Base interactions energy: -340.440 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.001 local terms energy: -162.033716 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -478.047621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.633645 (E_RNA) where: Base-Base interactions energy: -331.583 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.000 local terms energy: -151.050554 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 4.586 (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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -463.869064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.869064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.499423 (E_RNA) where: Base-Base interactions energy: -324.361 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.007 local terms energy: -148.131540 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -435.273672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.273672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.598098 (E_RNA) where: Base-Base interactions energy: -307.986 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.145 local terms energy: -134.467197 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -458.162623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.162623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.637398 (E_RNA) where: Base-Base interactions energy: -314.232 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.490 local terms energy: -148.914786 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -48.031 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -441.956348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.956348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.782715 (E_RNA) where: Base-Base interactions energy: -307.685 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.046 local terms energy: -146.051936 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 11.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -423.100016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.100016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.739504 (E_RNA) where: Base-Base interactions energy: -291.554 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.000 local terms energy: -136.185740 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -384.292129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.292129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.514857 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.006 local terms energy: -119.213173 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -380.293128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.293128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.284759 (E_RNA) where: Base-Base interactions energy: -269.221 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.031 local terms energy: -123.825858 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -354.006374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.739716 (E_RNA) where: Base-Base interactions energy: -242.716 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.220 local terms energy: -121.803790 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -494.446792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.446792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347307 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.001 local terms energy: -161.114427 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 4.901 (S_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: 277 Temperature: 0.950000 Total energy: -482.789542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.789542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.633453 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.126 local terms energy: -159.586207 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -457.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.548852 (E_RNA) where: Base-Base interactions energy: -321.178 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.001 local terms energy: -146.458037 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -466.012303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.012303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.573564 (E_RNA) where: Base-Base interactions energy: -321.561 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.001 local terms energy: -149.044879 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -425.071872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.071872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.292165 (E_RNA) where: Base-Base interactions energy: -295.495 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.099 local terms energy: -136.698733 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -41.468 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -446.083253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.083253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.871405 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.737 local terms energy: -146.481753 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 9.788 (S_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: -420.142188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.142188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.047224 (E_RNA) where: Base-Base interactions energy: -297.024 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.028 local terms energy: -139.995742 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 16.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -401.641220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.641220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.562383 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.001 local terms energy: -140.590461 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -383.034304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.034304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.997601 (E_RNA) where: Base-Base interactions energy: -263.787 where: short stacking energy: -122.974 Base-Backbone interact. energy: -1.196 local terms energy: -129.014457 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -359.198791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.198791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.584474 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.017 local terms energy: -118.110017 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -495.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647510 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.662 local terms energy: -158.468688 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -478.332640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.332640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.985068 (E_RNA) where: Base-Base interactions energy: -333.756 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.900 local terms energy: -150.880057 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -485.567307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.567307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962530 (E_RNA) where: Base-Base interactions energy: -331.502 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.633 local terms energy: -159.828281 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -452.797355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.797355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.876733 (E_RNA) where: Base-Base interactions energy: -316.880 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.035 local terms energy: -146.961911 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 11.079 (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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -444.213773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.213773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470337 (E_RNA) where: Base-Base interactions energy: -312.644 where: short stacking energy: -130.152 Base-Backbone interact. energy: -0.009 local terms energy: -135.818073 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 4.257 (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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -417.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.847239 (E_RNA) where: Base-Base interactions energy: -288.333 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.003 local terms energy: -134.511254 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -420.666867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.666867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.641971 (E_RNA) where: Base-Base interactions energy: -293.847 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.005 local terms energy: -133.789654 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -413.223629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.223629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.017051 (E_RNA) where: Base-Base interactions energy: -300.601 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.226 local terms energy: -129.317124 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 16.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -421.107423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.107423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.641032 (E_RNA) where: Base-Base interactions energy: -286.787 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.001 local terms energy: -142.246954 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -327.562977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.562977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.423615 (E_RNA) where: Base-Base interactions energy: -223.476 where: short stacking energy: -92.977 Base-Backbone interact. energy: -0.274 local terms energy: -115.673356 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 11.861 (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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -499.303340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.303340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.649458 (E_RNA) where: Base-Base interactions energy: -344.318 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.012 local terms energy: -162.786720 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -474.607759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.607759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.270339 (E_RNA) where: Base-Base interactions energy: -319.802 where: short stacking energy: -144.212 Base-Backbone interact. energy: 0.194 local terms energy: -160.662370 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 5.663 (S_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: 279 Temperature: 1.000000 Total energy: -483.561445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.561445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.226935 (E_RNA) where: Base-Base interactions energy: -340.067 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.336 local terms energy: -147.824279 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 4.665 (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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -443.917250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.917250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.460787 (E_RNA) where: Base-Base interactions energy: -308.180 where: short stacking energy: -135.529 Base-Backbone interact. energy: 3.564 local terms energy: -148.953324 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -459.001935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.001935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.095534 (E_RNA) where: Base-Base interactions energy: -319.703 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.006 local terms energy: -144.427725 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -421.204141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.204141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.832909 (E_RNA) where: Base-Base interactions energy: -291.951 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.325 local terms energy: -135.556797 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 6.629 (S_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: 279 Temperature: 1.200000 Total energy: -406.077333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.077333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.175028 (E_RNA) where: Base-Base interactions energy: -288.185 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.661 local terms energy: -123.329324 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 6.098 (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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -417.126301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.126301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260127 (E_RNA) where: Base-Base interactions energy: -304.325 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.004 local terms energy: -127.501886 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -414.681851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.681851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.728081 (E_RNA) where: Base-Base interactions energy: -285.428 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.172 local terms energy: -139.128516 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -291.459280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.459280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.716453 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.008 local terms energy: -103.705194 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 10.257 (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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -501.140614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.140614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.182736 (E_RNA) where: Base-Base interactions energy: -341.991 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.002 local terms energy: -164.189906 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 5.042 (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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -485.594108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.594108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076256 (E_RNA) where: Base-Base interactions energy: -333.336 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.003 local terms energy: -156.737671 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -463.013868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.521961 (E_RNA) where: Base-Base interactions energy: -314.714 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.790 local terms energy: -156.018305 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 8.508 (S_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: 280 Temperature: 1.050000 Total energy: -468.814604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.814604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.363247 (E_RNA) where: Base-Base interactions energy: -323.495 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.002 local terms energy: -151.977618 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -450.792327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.792327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.630375 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.024 local terms energy: -135.603823 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 4.838 (S_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: 280 Temperature: 1.150000 Total energy: -430.289032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.289032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.638414 (E_RNA) where: Base-Base interactions energy: -302.855 where: short stacking energy: -129.590 Base-Backbone interact. energy: 2.990 local terms energy: -137.773551 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -430.716786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.716786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.620795 (E_RNA) where: Base-Base interactions energy: -300.659 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.007 local terms energy: -140.955059 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 10.904 (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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -422.368917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.368917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.301816 (E_RNA) where: Base-Base interactions energy: -308.622 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.005 local terms energy: -120.675444 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 6.933 (S_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: 280 Temperature: 1.300000 Total energy: -401.961060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.961060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.661835 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.023 local terms energy: -131.522426 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 4.701 (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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -308.351221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.351221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.567360 (E_RNA) where: Base-Base interactions energy: -199.335 where: short stacking energy: -103.043 Base-Backbone interact. energy: -0.148 local terms energy: -125.084555 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 16.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -489.300442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.300442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.686405 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.316 local terms energy: -155.597479 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -45.307 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: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -484.491089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.001239 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.324 local terms energy: -158.329575 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -461.406572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.406572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.111553 (E_RNA) where: Base-Base interactions energy: -317.876 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.020 local terms energy: -151.670686 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -457.908879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.908879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.318343 (E_RNA) where: Base-Base interactions energy: -312.857 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.000 local terms energy: -153.461319 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 8.409 (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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -462.914129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.914129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.925995 (E_RNA) where: Base-Base interactions energy: -321.830 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.000 local terms energy: -146.095712 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -47.371 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -438.379347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.379347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.800160 (E_RNA) where: Base-Base interactions energy: -308.762 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.007 local terms energy: -141.030622 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 11.421 (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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -443.727238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.433162 (E_RNA) where: Base-Base interactions energy: -315.958 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.021 local terms energy: -134.454348 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -413.866486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.866486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.508141 (E_RNA) where: Base-Base interactions energy: -271.807 where: short stacking energy: -115.264 Base-Backbone interact. energy: -0.004 local terms energy: -147.697578 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -411.246196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.246196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.009477 (E_RNA) where: Base-Base interactions energy: -286.551 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.218 local terms energy: -131.239956 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -318.372537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.372537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.712464 (E_RNA) where: Base-Base interactions energy: -225.509 where: short stacking energy: -106.011 Base-Backbone interact. energy: -0.044 local terms energy: -111.159350 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 18.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -491.641851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.641851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.157603 (E_RNA) where: Base-Base interactions energy: -340.760 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.008 local terms energy: -158.389575 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -477.255397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070455 (E_RNA) where: Base-Base interactions energy: -328.480 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.357 local terms energy: -155.233595 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 6.815 (S_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: 282 Temperature: 1.000000 Total energy: -469.110091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.534863 (E_RNA) where: Base-Base interactions energy: -323.545 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.614 local terms energy: -153.375994 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 8.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -454.184037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.184037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.271974 (E_RNA) where: Base-Base interactions energy: -317.201 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.000 local terms energy: -145.307217 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 8.088 (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: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -460.537675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.718476 (E_RNA) where: Base-Base interactions energy: -312.310 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.011 local terms energy: -153.397856 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -411.822435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.822435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.418419 (E_RNA) where: Base-Base interactions energy: -282.330 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.002 local terms energy: -140.894342 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -440.033893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.033893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.048763 (E_RNA) where: Base-Base interactions energy: -311.942 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.009 local terms energy: -134.097723 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -389.920035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.920035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.052888 (E_RNA) where: Base-Base interactions energy: -283.487 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.154 local terms energy: -118.411488 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 12.133 (S_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: 282 Temperature: 1.300000 Total energy: -434.727946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.727946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.714083 (E_RNA) where: Base-Base interactions energy: -302.679 where: short stacking energy: -125.189 Base-Backbone interact. energy: -1.256 local terms energy: -136.779308 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 5.986 (S_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: 282 Temperature: 1.350000 Total energy: -326.131958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.131958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.625699 (E_RNA) where: Base-Base interactions energy: -227.505 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.067 local terms energy: -111.053572 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 12.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -495.945933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.568080 (E_RNA) where: Base-Base interactions energy: -338.717 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.486 local terms energy: -163.575540 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -467.099376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.099376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.593102 (E_RNA) where: Base-Base interactions energy: -316.759 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.013 local terms energy: -158.821075 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -465.897176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.897176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.589798 (E_RNA) where: Base-Base interactions energy: -318.814 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.017 local terms energy: -152.785602 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -481.992195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.992195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.489269 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.009 local terms energy: -151.396498 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -442.098369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.098369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.271529 (E_RNA) where: Base-Base interactions energy: -301.193 where: short stacking energy: -127.875 Base-Backbone interact. energy: -0.000 local terms energy: -149.077697 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -449.221281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.644614 (E_RNA) where: Base-Base interactions energy: -310.104 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.172 local terms energy: -145.369422 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -414.989066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.989066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.340833 (E_RNA) where: Base-Base interactions energy: -314.222 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.007 local terms energy: -113.112459 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 12.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -415.452021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.452021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.678528 (E_RNA) where: Base-Base interactions energy: -292.087 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.004 local terms energy: -129.587309 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 6.227 (S_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: 283 Temperature: 1.300000 Total energy: -388.708358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.708358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.183511 (E_RNA) where: Base-Base interactions energy: -265.483 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.298 local terms energy: -130.403111 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -369.732685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.732685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.140274 (E_RNA) where: Base-Base interactions energy: -248.795 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.022 local terms energy: -133.334001 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -477.636752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.636752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.924180 (E_RNA) where: Base-Base interactions energy: -327.367 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.011 local terms energy: -159.545439 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 9.287 (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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -482.869534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.869534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100070 (E_RNA) where: Base-Base interactions energy: -334.469 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.013 local terms energy: -155.618806 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 7.231 (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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -466.011924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.011924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184141 (E_RNA) where: Base-Base interactions energy: -322.276 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.284 local terms energy: -150.219110 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -456.584009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219184 (E_RNA) where: Base-Base interactions energy: -313.036 where: short stacking energy: -135.934 Base-Backbone interact. energy: 0.319 local terms energy: -148.645202 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -438.520067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.520067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.418568 (E_RNA) where: Base-Base interactions energy: -296.111 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.042 local terms energy: -150.266186 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 7.899 (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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -446.158835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.158835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.491080 (E_RNA) where: Base-Base interactions energy: -313.932 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.155 local terms energy: -137.404192 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -409.395030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.395030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.639683 (E_RNA) where: Base-Base interactions energy: -286.688 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.009 local terms energy: -136.942804 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 14.245 (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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -399.417869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.417869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.859611 (E_RNA) where: Base-Base interactions energy: -282.645 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.648 local terms energy: -120.567284 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 4.442 (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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -421.148312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.148312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.965355 (E_RNA) where: Base-Base interactions energy: -294.393 where: short stacking energy: -123.325 Base-Backbone interact. energy: 0.253 local terms energy: -130.825027 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -351.692662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.692662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.221895 (E_RNA) where: Base-Base interactions energy: -252.459 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.171 local terms energy: -111.961512 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -481.643659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.766470 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.000 local terms energy: -161.428588 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -500.018986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.018986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.578015 (E_RNA) where: Base-Base interactions energy: -342.191 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.003 local terms energy: -162.384040 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -469.654198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.654198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622600 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.156 local terms energy: -154.663188 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -459.473655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.473655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.093681 (E_RNA) where: Base-Base interactions energy: -329.864 where: short stacking energy: -137.067 Base-Backbone interact. energy: -0.577 local terms energy: -134.651978 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 5.620 (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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -448.047649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.047649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.060832 (E_RNA) where: Base-Base interactions energy: -309.889 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.001 local terms energy: -147.171070 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 9.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -451.388735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.388735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.851257 (E_RNA) where: Base-Base interactions energy: -315.295 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.001 local terms energy: -142.554775 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -46.012 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -398.088251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.088251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.202198 (E_RNA) where: Base-Base interactions energy: -273.436 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.110 local terms energy: -135.825599 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -441.918598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.918598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455926 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.005 local terms energy: -143.704609 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -385.496424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.496424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.873507 (E_RNA) where: Base-Base interactions energy: -268.165 where: short stacking energy: -115.194 Base-Backbone interact. energy: -1.187 local terms energy: -122.001109 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -323.794486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.794486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.431405 (E_RNA) where: Base-Base interactions energy: -229.793 where: short stacking energy: -110.892 Base-Backbone interact. energy: -1.074 local terms energy: -104.563964 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 11.637 (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: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -496.538124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.538124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028877 (E_RNA) where: Base-Base interactions energy: -339.284 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.418 local terms energy: -162.327353 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -469.520340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.520340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832487 (E_RNA) where: Base-Base interactions energy: -322.036 where: short stacking energy: -138.065 Base-Backbone interact. energy: -1.317 local terms energy: -155.479403 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -462.207453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.207453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.417328 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -142.623 Base-Backbone interact. energy: 0.439 local terms energy: -147.305835 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -469.907844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.907844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.190898 (E_RNA) where: Base-Base interactions energy: -334.646 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.002 local terms energy: -141.543134 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 6.283 (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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -472.493651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.493651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.908228 (E_RNA) where: Base-Base interactions energy: -319.119 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.289 local terms energy: -159.499737 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 6.415 (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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -440.621890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.621890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.737579 (E_RNA) where: Base-Base interactions energy: -311.116 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.748 local terms energy: -139.873845 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 11.116 (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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -434.748038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.748038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.692899 (E_RNA) where: Base-Base interactions energy: -306.463 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.384 local terms energy: -133.845944 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -399.904160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.904160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.400727 (E_RNA) where: Base-Base interactions energy: -287.716 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.074 local terms energy: -128.611415 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 16.497 (S_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: 286 Temperature: 1.300000 Total energy: -383.907443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.907443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.013703 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -112.378 Base-Backbone interact. energy: -0.836 local terms energy: -134.075885 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 9.106 (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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -337.039954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.039954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.350357 (E_RNA) where: Base-Base interactions energy: -249.828 where: short stacking energy: -92.734 Base-Backbone interact. energy: 1.468 local terms energy: -100.089161 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -493.127205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.127205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.465681 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.013 local terms energy: -160.673911 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -463.477640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.825908 (E_RNA) where: Base-Base interactions energy: -323.990 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.697 local terms energy: -148.139875 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -463.091704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.091704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.475871 (E_RNA) where: Base-Base interactions energy: -321.051 where: short stacking energy: -139.304 Base-Backbone interact. energy: 0.297 local terms energy: -147.721829 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -470.712931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.712931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.421543 (E_RNA) where: Base-Base interactions energy: -330.436 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.701 local terms energy: -146.284698 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -455.809053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.809053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.810464 (E_RNA) where: Base-Base interactions energy: -318.269 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.003 local terms energy: -144.537845 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 7.001 (S_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: 287 Temperature: 1.150000 Total energy: -427.741483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.741483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.327139 (E_RNA) where: Base-Base interactions energy: -302.086 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.900 local terms energy: -133.341217 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -432.384575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.384575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.925464 (E_RNA) where: Base-Base interactions energy: -299.633 where: short stacking energy: -123.605 Base-Backbone interact. energy: 0.426 local terms energy: -140.718966 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -399.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.092762 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.066 local terms energy: -140.326790 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 14.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -357.409935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.409935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.513616 (E_RNA) where: Base-Base interactions energy: -250.271 where: short stacking energy: -112.958 Base-Backbone interact. energy: -1.252 local terms energy: -115.991263 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 10.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -345.064656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.064656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.234039 (E_RNA) where: Base-Base interactions energy: -246.930 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.646 local terms energy: -106.657325 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -490.991147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.991147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.852773 (E_RNA) where: Base-Base interactions energy: -339.093 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.148 local terms energy: -156.611754 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -461.048244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.048244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.900493 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -138.817 Base-Backbone interact. energy: 0.011 local terms energy: -148.473093 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 8.852 (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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -491.440097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.440097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.315659 (E_RNA) where: Base-Base interactions energy: -336.765 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.000 local terms energy: -160.656869 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -460.071850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.071850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.001737 (E_RNA) where: Base-Base interactions energy: -326.697 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.177 local terms energy: -139.307460 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -456.446498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.446498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.251794 (E_RNA) where: Base-Base interactions energy: -305.838 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.584 local terms energy: -157.276083 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -418.140472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.140472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810869 (E_RNA) where: Base-Base interactions energy: -296.287 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.466 local terms energy: -128.058079 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -440.671330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.671330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.805429 (E_RNA) where: Base-Base interactions energy: -303.441 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.627 local terms energy: -141.737836 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -409.795797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.795797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.058597 (E_RNA) where: Base-Base interactions energy: -297.131 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.011 local terms energy: -127.916520 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 15.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -356.039268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.039268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.791713 (E_RNA) where: Base-Base interactions energy: -238.806 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.524 local terms energy: -122.461973 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -364.840939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.840939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.759709 (E_RNA) where: Base-Base interactions energy: -252.103 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.077 local terms energy: -123.580393 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 10.919 (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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -494.108702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.108702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959877 (E_RNA) where: Base-Base interactions energy: -337.356 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.003 local terms energy: -161.600727 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -484.356183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599107 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.489 local terms energy: -160.373015 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -471.042766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.042766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.460237 (E_RNA) where: Base-Base interactions energy: -325.819 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.617 local terms energy: -156.966538 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 10.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -459.956833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.956833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.841811 (E_RNA) where: Base-Base interactions energy: -326.368 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.405 local terms energy: -139.035137 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -463.333705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.333705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.331976 (E_RNA) where: Base-Base interactions energy: -319.769 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.001 local terms energy: -148.561822 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -451.382427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.382427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.887175 (E_RNA) where: Base-Base interactions energy: -311.513 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.445 local terms energy: -144.929025 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 5.505 (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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -400.692510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.692510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.373609 (E_RNA) where: Base-Base interactions energy: -294.273 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.110 local terms energy: -115.990731 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 9.681 (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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -424.674179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.674179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.139571 (E_RNA) where: Base-Base interactions energy: -292.354 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.912 local terms energy: -142.873419 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 11.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -351.102830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.102830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.022497 (E_RNA) where: Base-Base interactions energy: -237.532 where: short stacking energy: -106.332 Base-Backbone interact. energy: -0.798 local terms energy: -127.692423 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 14.920 (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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -392.567063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.354758 (E_RNA) where: Base-Base interactions energy: -276.502 where: short stacking energy: -107.406 Base-Backbone interact. energy: -0.372 local terms energy: -125.760295 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -488.373820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108829 (E_RNA) where: Base-Base interactions energy: -343.362 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.042 local terms energy: -151.704449 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -487.762285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.762285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915390 (E_RNA) where: Base-Base interactions energy: -345.463 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.001 local terms energy: -147.451845 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -456.957193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.957193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.312449 (E_RNA) where: Base-Base interactions energy: -319.097 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.008 local terms energy: -143.207683 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -44.071 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -468.170967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.170967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.055823 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.002 local terms energy: -154.483341 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -470.941952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.941952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.041424 (E_RNA) where: Base-Base interactions energy: -341.429 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.154 local terms energy: -135.457961 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 6.099 (S_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: 290 Temperature: 1.150000 Total energy: -452.495690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.495690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.933630 (E_RNA) where: Base-Base interactions energy: -316.810 where: short stacking energy: -128.516 Base-Backbone interact. energy: -0.427 local terms energy: -141.696122 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 6.438 (S_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: 290 Temperature: 1.200000 Total energy: -445.938530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.938530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.624566 (E_RNA) where: Base-Base interactions energy: -313.496 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.294 local terms energy: -143.187947 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -413.164303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.164303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.593465 (E_RNA) where: Base-Base interactions energy: -274.414 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.399 local terms energy: -142.780047 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -388.132264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.132264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.307543 (E_RNA) where: Base-Base interactions energy: -286.268 where: short stacking energy: -126.398 Base-Backbone interact. energy: -1.305 local terms energy: -111.734955 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 11.175 (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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -329.036784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.036784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.302960 (E_RNA) where: Base-Base interactions energy: -207.976 where: short stacking energy: -88.770 Base-Backbone interact. energy: -0.243 local terms energy: -130.428403 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -496.233748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.190616 (E_RNA) where: Base-Base interactions energy: -343.551 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.790 local terms energy: -157.848801 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 5.957 (S_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: 291 Temperature: 0.950000 Total energy: -488.449278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.449278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534936 (E_RNA) where: Base-Base interactions energy: -338.977 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.148 local terms energy: -153.639895 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -468.456073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.456073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.659304 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.053 local terms energy: -140.913007 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -464.422258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.422258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.894667 (E_RNA) where: Base-Base interactions energy: -324.670 where: short stacking energy: -128.088 Base-Backbone interact. energy: -1.048 local terms energy: -145.139616 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -456.667854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.667854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.476713 (E_RNA) where: Base-Base interactions energy: -313.284 where: short stacking energy: -136.772 Base-Backbone interact. energy: -0.326 local terms energy: -149.102178 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 5.809 (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: 291 Temperature: 1.150000 Total energy: -444.297384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.297384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888154 (E_RNA) where: Base-Base interactions energy: -312.768 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.031 local terms energy: -138.088812 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 6.591 (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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -427.642525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.642525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.660089 (E_RNA) where: Base-Base interactions energy: -301.333 where: short stacking energy: -126.769 Base-Backbone interact. energy: -0.003 local terms energy: -141.081998 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 12.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -405.552185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.552185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.202647 (E_RNA) where: Base-Base interactions energy: -273.802 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.723 local terms energy: -140.678070 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 9.650 (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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -366.432198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.432198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.999622 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.147 local terms energy: -120.246005 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -310.288061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.288061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.738891 (E_RNA) where: Base-Base interactions energy: -230.008 where: short stacking energy: -87.853 Base-Backbone interact. energy: -0.347 local terms energy: -102.384000 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 22.451 (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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -490.582971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.582971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890085 (E_RNA) where: Base-Base interactions energy: -331.656 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.001 local terms energy: -163.232576 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -492.966744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.285563 (E_RNA) where: Base-Base interactions energy: -331.926 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.323 local terms energy: -165.197538 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -461.137335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.137335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.641115 (E_RNA) where: Base-Base interactions energy: -324.335 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.157 local terms energy: -144.303219 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -473.082249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.082249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.392711 (E_RNA) where: Base-Base interactions energy: -333.335 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.345 local terms energy: -145.712638 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 6.310 (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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -452.954517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.954517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.089555 (E_RNA) where: Base-Base interactions energy: -310.429 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.019 local terms energy: -147.641257 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -446.219431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.219431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.594596 (E_RNA) where: Base-Base interactions energy: -301.994 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.028 local terms energy: -151.975108 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -423.585529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.585529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.686580 (E_RNA) where: Base-Base interactions energy: -294.016 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.329 local terms energy: -134.341455 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -41.080 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: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -414.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.285734 (E_RNA) where: Base-Base interactions energy: -295.431 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.232 local terms energy: -129.093141 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -367.307313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.307313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.770032 (E_RNA) where: Base-Base interactions energy: -255.955 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.640 local terms energy: -121.175321 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 10.463 (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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -322.320775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.320775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654451 (E_RNA) where: Base-Base interactions energy: -227.069 where: short stacking energy: -102.319 Base-Backbone interact. energy: -1.111 local terms energy: -109.473999 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 15.334 (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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -496.914528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.914528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.065942 (E_RNA) where: Base-Base interactions energy: -345.015 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.865 local terms energy: -156.185514 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -491.420005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.138005 (E_RNA) where: Base-Base interactions energy: -335.816 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.000 local terms energy: -161.677911 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -466.817137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.817137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.035363 (E_RNA) where: Base-Base interactions energy: -317.664 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.471 local terms energy: -154.912514 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -463.406879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.406879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.532347 (E_RNA) where: Base-Base interactions energy: -325.860 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.001 local terms energy: -144.113817 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -445.506084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.506084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.191395 (E_RNA) where: Base-Base interactions energy: -312.960 where: short stacking energy: -127.786 Base-Backbone interact. energy: -0.228 local terms energy: -138.003177 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -420.856293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.856293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.752686 (E_RNA) where: Base-Base interactions energy: -299.273 where: short stacking energy: -130.768 Base-Backbone interact. energy: 0.305 local terms energy: -128.784917 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -425.756310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.756310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.542665 (E_RNA) where: Base-Base interactions energy: -296.330 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.002 local terms energy: -138.211585 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 8.786 (S_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: 293 Temperature: 1.250000 Total energy: -394.268299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.127905 (E_RNA) where: Base-Base interactions energy: -276.782 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.060 local terms energy: -128.317392 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 10.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -398.137980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.844197 (E_RNA) where: Base-Base interactions energy: -268.944 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.100 local terms energy: -135.800914 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -344.789715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.789715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.770543 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -102.296 Base-Backbone interact. energy: 1.047 local terms energy: -111.823269 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 16.981 (S_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: 294 Temperature: 0.900000 Total energy: -491.073412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.073412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.815166 (E_RNA) where: Base-Base interactions energy: -339.475 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.001 local terms energy: -156.926123 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -484.703277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.703277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.907408 (E_RNA) where: Base-Base interactions energy: -338.962 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.020 local terms energy: -151.926046 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 6.204 (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: 294 Temperature: 1.000000 Total energy: -473.243919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.243919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.586408 (E_RNA) where: Base-Base interactions energy: -323.329 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.313 local terms energy: -153.943617 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -480.493568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.493568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.076223 (E_RNA) where: Base-Base interactions energy: -336.049 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.000 local terms energy: -150.458149 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -448.269025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.269025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.505718 (E_RNA) where: Base-Base interactions energy: -315.170 where: short stacking energy: -136.763 Base-Backbone interact. energy: 1.042 local terms energy: -139.377942 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -435.280238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.280238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.523052 (E_RNA) where: Base-Base interactions energy: -302.059 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.150 local terms energy: -139.314643 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 6.243 (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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -428.246309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.246309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.963650 (E_RNA) where: Base-Base interactions energy: -305.301 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.192 local terms energy: -133.607264 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 10.717 (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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -401.785406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.081229 (E_RNA) where: Base-Base interactions energy: -284.370 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.001 local terms energy: -131.496725 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 13.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -397.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.458123 (E_RNA) where: Base-Base interactions energy: -284.139 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.582 local terms energy: -119.737368 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -330.700023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.700023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.985439 (E_RNA) where: Base-Base interactions energy: -232.041 where: short stacking energy: -99.950 Base-Backbone interact. energy: -1.223 local terms energy: -110.149176 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -494.360617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.360617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762762 (E_RNA) where: Base-Base interactions energy: -340.347 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.001 local terms energy: -160.414803 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -473.025547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.025547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.103839 (E_RNA) where: Base-Base interactions energy: -336.416 where: short stacking energy: -142.298 Base-Backbone interact. energy: -1.032 local terms energy: -141.619657 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -472.368987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.368987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.389566 (E_RNA) where: Base-Base interactions energy: -326.995 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.148 local terms energy: -150.246555 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -469.501427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.501427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.167358 (E_RNA) where: Base-Base interactions energy: -338.740 where: short stacking energy: -136.825 Base-Backbone interact. energy: 0.149 local terms energy: -138.477153 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -451.127675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.127675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.287585 (E_RNA) where: Base-Base interactions energy: -326.133 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.294 local terms energy: -129.860398 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -43.059 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -441.369557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.369557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.426043 (E_RNA) where: Base-Base interactions energy: -304.102 where: short stacking energy: -129.691 Base-Backbone interact. energy: -0.575 local terms energy: -144.873929 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -432.113319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.113319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.636837 (E_RNA) where: Base-Base interactions energy: -300.869 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.017 local terms energy: -137.751065 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 6.524 (S_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: 295 Temperature: 1.250000 Total energy: -417.509082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.509082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.066779 (E_RNA) where: Base-Base interactions energy: -298.342 where: short stacking energy: -131.156 Base-Backbone interact. energy: -0.307 local terms energy: -124.417722 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 5.558 (S_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: 295 Temperature: 1.300000 Total energy: -392.802312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.802312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.763270 (E_RNA) where: Base-Base interactions energy: -264.769 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.016 local terms energy: -137.978253 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -325.148211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.148211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.523384 (E_RNA) where: Base-Base interactions energy: -218.305 where: short stacking energy: -108.399 Base-Backbone interact. energy: -0.335 local terms energy: -125.827029 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 16.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -491.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.359547 (E_RNA) where: Base-Base interactions energy: -336.737 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.004 local terms energy: -159.252497 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -477.551011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.551011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.890440 (E_RNA) where: Base-Base interactions energy: -327.218 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.032 local terms energy: -153.949535 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -467.874530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.450734 (E_RNA) where: Base-Base interactions energy: -326.939 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.001 local terms energy: -145.825488 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -472.121197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.121197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.035742 (E_RNA) where: Base-Base interactions energy: -321.822 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.589 local terms energy: -158.988569 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -444.615862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.615862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.139997 (E_RNA) where: Base-Base interactions energy: -309.039 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.000 local terms energy: -145.815009 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -458.832166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.907691 (E_RNA) where: Base-Base interactions energy: -313.275 where: short stacking energy: -128.451 Base-Backbone interact. energy: -2.152 local terms energy: -149.481057 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -429.655834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.655834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.536917 (E_RNA) where: Base-Base interactions energy: -294.925 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.572 local terms energy: -142.040559 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -408.046627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.046627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.621511 (E_RNA) where: Base-Base interactions energy: -276.749 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.004 local terms energy: -135.868691 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -42.288 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -333.484724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.484724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.844733 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -106.491 Base-Backbone interact. energy: 0.044 local terms energy: -111.104969 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -385.126693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.126693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.099344 (E_RNA) where: Base-Base interactions energy: -281.050 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.001 local terms energy: -117.048507 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -496.781170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.781170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.344237 (E_RNA) where: Base-Base interactions energy: -336.998 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.748 local terms energy: -165.598693 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 6.563 (S_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: 297 Temperature: 0.950000 Total energy: -489.053031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045909 (E_RNA) where: Base-Base interactions energy: -333.462 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.817 local terms energy: -162.767447 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -468.808796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.808796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.119665 (E_RNA) where: Base-Base interactions energy: -324.528 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.424 local terms energy: -150.167503 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 6.311 (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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -466.408686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.118120 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.813 local terms energy: -154.060690 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -445.833284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.833284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.203208 (E_RNA) where: Base-Base interactions energy: -318.092 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.011 local terms energy: -138.519747 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -434.336391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.336391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.060585 (E_RNA) where: Base-Base interactions energy: -296.819 where: short stacking energy: -126.508 Base-Backbone interact. energy: -0.005 local terms energy: -145.236933 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -421.653016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.653016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.377123 (E_RNA) where: Base-Base interactions energy: -288.498 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.421 local terms energy: -138.458564 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -365.256598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.256598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.920996 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -120.060 Base-Backbone interact. energy: 2.196 local terms energy: -124.594204 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -354.422589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.422589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.713924 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.006 local terms energy: -101.110722 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -358.559317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.559317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.088699 (E_RNA) where: Base-Base interactions energy: -253.769 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.002 local terms energy: -117.841610 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 12.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -491.948965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.948965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372574 (E_RNA) where: Base-Base interactions energy: -331.895 where: short stacking energy: -135.905 Base-Backbone interact. energy: -0.702 local terms energy: -164.775979 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -481.989833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.989833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206145 (E_RNA) where: Base-Base interactions energy: -331.631 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.041 local terms energy: -156.533804 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 6.216 (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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -469.006353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.006353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.143175 (E_RNA) where: Base-Base interactions energy: -320.491 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.103 local terms energy: -153.549188 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -466.501623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.501623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884954 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -132.396 Base-Backbone interact. energy: -0.214 local terms energy: -158.378380 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -436.971717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.971717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.620882 (E_RNA) where: Base-Base interactions energy: -298.959 where: short stacking energy: -124.776 Base-Backbone interact. energy: -1.349 local terms energy: -141.313106 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -448.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.861300 (E_RNA) where: Base-Base interactions energy: -313.124 where: short stacking energy: -137.428 Base-Backbone interact. energy: -0.000 local terms energy: -142.737194 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -424.141515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.141515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.531396 (E_RNA) where: Base-Base interactions energy: -305.050 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.326 local terms energy: -124.155646 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -43.601 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -391.598935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.598935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.259918 (E_RNA) where: Base-Base interactions energy: -273.982 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.172 local terms energy: -128.236478 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 10.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -374.140163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.140163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.922052 (E_RNA) where: Base-Base interactions energy: -255.391 where: short stacking energy: -110.810 Base-Backbone interact. energy: -0.130 local terms energy: -125.401445 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -363.538099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.538099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885978 (E_RNA) where: Base-Base interactions energy: -260.934 where: short stacking energy: -117.018 Base-Backbone interact. energy: -0.553 local terms energy: -117.399492 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 15.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -495.178360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.178360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.025343 (E_RNA) where: Base-Base interactions energy: -342.147 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.437 local terms energy: -158.441192 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -483.061455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.061455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.922315 (E_RNA) where: Base-Base interactions energy: -328.338 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.002 local terms energy: -159.582285 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -467.082455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.082455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.142532 (E_RNA) where: Base-Base interactions energy: -327.821 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.002 local terms energy: -145.730865 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 6.060 (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: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -445.265971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.265971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.410085 (E_RNA) where: Base-Base interactions energy: -303.342 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.122 local terms energy: -147.947856 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -447.631222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.631222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.761224 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.553 local terms energy: -149.832308 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -440.336224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.336224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.711565 (E_RNA) where: Base-Base interactions energy: -308.752 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.588 local terms energy: -139.372075 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -431.765046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.765046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.677488 (E_RNA) where: Base-Base interactions energy: -299.386 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.003 local terms energy: -143.784347 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -396.238702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.238702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.524169 (E_RNA) where: Base-Base interactions energy: -285.326 where: short stacking energy: -125.614 Base-Backbone interact. energy: -0.978 local terms energy: -120.219899 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 10.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -319.763859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.763859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.385940 (E_RNA) where: Base-Base interactions energy: -236.047 where: short stacking energy: -104.743 Base-Backbone interact. energy: 1.141 local terms energy: -95.480171 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 10.622 (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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -386.971081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.661556 (E_RNA) where: Base-Base interactions energy: -276.478 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.007 local terms energy: -120.176848 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 9.690 (S_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: 300 Temperature: 0.900000 Total energy: -491.740350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.740350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.259128 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.001 local terms energy: -149.600905 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -486.701521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.701521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.694940 (E_RNA) where: Base-Base interactions energy: -332.171 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.002 local terms energy: -159.522402 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.173 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -465.311492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.704106 (E_RNA) where: Base-Base interactions energy: -320.967 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.280 local terms energy: -149.456976 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 5.393 (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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -467.351272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.351272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.026163 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.007 local terms energy: -155.466314 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -442.846540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.846540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.063064 (E_RNA) where: Base-Base interactions energy: -307.732 where: short stacking energy: -128.826 Base-Backbone interact. energy: -0.238 local terms energy: -140.093145 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 5.217 (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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -436.165117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.165117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.334873 (E_RNA) where: Base-Base interactions energy: -300.116 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.001 local terms energy: -143.217301 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -417.800677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.800677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.870964 (E_RNA) where: Base-Base interactions energy: -307.237 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.031 local terms energy: -117.341405 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -421.699220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.699220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.998383 (E_RNA) where: Base-Base interactions energy: -286.147 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.000 local terms energy: -143.851001 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -408.112909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.112909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.528912 (E_RNA) where: Base-Base interactions energy: -296.622 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.571 local terms energy: -123.672315 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 12.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -336.302696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.302696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.058828 (E_RNA) where: Base-Base interactions energy: -243.289 where: short stacking energy: -104.892 Base-Backbone interact. energy: 1.076 local terms energy: -110.845548 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 16.756 (S_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: 301 Temperature: 0.900000 Total energy: -487.529733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.529733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611160 (E_RNA) where: Base-Base interactions energy: -336.201 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.790 local terms energy: -156.663914 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -476.618196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.618196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.636387 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -138.136 Base-Backbone interact. energy: -0.001 local terms energy: -147.677536 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -46.301 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -472.710138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.710138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.448276 (E_RNA) where: Base-Base interactions energy: -336.108 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.024 local terms energy: -143.315869 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -461.376217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.376217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.866347 (E_RNA) where: Base-Base interactions energy: -334.225 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.869 local terms energy: -132.772295 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -461.332551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.117999 (E_RNA) where: Base-Base interactions energy: -324.474 where: short stacking energy: -143.411 Base-Backbone interact. energy: 1.023 local terms energy: -144.645279 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -447.166278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.166278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.253998 (E_RNA) where: Base-Base interactions energy: -310.650 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.010 local terms energy: -141.593393 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -45.887 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -410.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.868517 (E_RNA) where: Base-Base interactions energy: -284.373 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.003 local terms energy: -135.493249 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 9.566 (S_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: 301 Temperature: 1.250000 Total energy: -433.967208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.967208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572284 (E_RNA) where: Base-Base interactions energy: -306.222 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.002 local terms energy: -142.121928 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 13.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -399.979054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.979054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.138536 (E_RNA) where: Base-Base interactions energy: -281.298 where: short stacking energy: -114.417 Base-Backbone interact. energy: -0.001 local terms energy: -125.912069 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -335.226674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.226674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.964882 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.101 local terms energy: -94.082202 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 7.738 (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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -498.666969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252952 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.034 local terms energy: -161.713729 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 5.586 (S_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: 302 Temperature: 0.950000 Total energy: -471.567167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.567167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.120727 (E_RNA) where: Base-Base interactions energy: -331.838 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.533 local terms energy: -145.749851 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -481.947637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.575594 (E_RNA) where: Base-Base interactions energy: -331.917 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.003 local terms energy: -153.689989 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -466.920300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.416225 (E_RNA) where: Base-Base interactions energy: -323.148 where: short stacking energy: -137.906 Base-Backbone interact. energy: -0.002 local terms energy: -148.266021 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 4.496 (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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -440.893252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.893252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.846515 (E_RNA) where: Base-Base interactions energy: -297.377 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.000 local terms energy: -150.092616 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -455.122361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.919947 (E_RNA) where: Base-Base interactions energy: -307.321 where: short stacking energy: -125.105 Base-Backbone interact. energy: -0.105 local terms energy: -151.493608 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -436.976037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.976037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.852711 (E_RNA) where: Base-Base interactions energy: -317.389 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.412 local terms energy: -131.051525 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 11.877 (S_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: 302 Temperature: 1.250000 Total energy: -401.444310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.444310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.069913 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -120.476 Base-Backbone interact. energy: -0.041 local terms energy: -147.865330 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -407.207389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.797391 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.029 local terms energy: -104.318109 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -333.019081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.019081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.792043 (E_RNA) where: Base-Base interactions energy: -222.630 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.871 local terms energy: -127.290538 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 17.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -499.428139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.428139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.069598 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.265 local terms energy: -160.014998 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -480.371403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.371403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489025 (E_RNA) where: Base-Base interactions energy: -345.335 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.577 local terms energy: -140.576256 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -477.857147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.857147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.211130 (E_RNA) where: Base-Base interactions energy: -332.799 where: short stacking energy: -142.527 Base-Backbone interact. energy: 0.787 local terms energy: -151.199681 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -46.778 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -469.322350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.322350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.331862 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -137.877 Base-Backbone interact. energy: -0.005 local terms energy: -150.587114 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -454.491130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.551659 (E_RNA) where: Base-Base interactions energy: -325.519 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.079 local terms energy: -134.953469 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 6.061 (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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -434.965298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.965298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.249153 (E_RNA) where: Base-Base interactions energy: -306.264 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.006 local terms energy: -133.979036 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -44.392 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -426.328790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.328790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.209215 (E_RNA) where: Base-Base interactions energy: -306.568 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.080 local terms energy: -133.560675 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 13.880 (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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -380.880756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.880756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.571669 (E_RNA) where: Base-Base interactions energy: -269.918 where: short stacking energy: -128.732 Base-Backbone interact. energy: -0.124 local terms energy: -121.906304 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -411.971255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.971255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.614165 (E_RNA) where: Base-Base interactions energy: -283.033 where: short stacking energy: -122.309 Base-Backbone interact. energy: -0.245 local terms energy: -134.336137 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -354.203190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.203190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.021419 (E_RNA) where: Base-Base interactions energy: -253.887 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.113 local terms energy: -105.021188 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -494.087866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.087866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.428058 (E_RNA) where: Base-Base interactions energy: -351.113 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.002 local terms energy: -149.313620 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -478.444371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.444371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.853738 (E_RNA) where: Base-Base interactions energy: -324.575 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.194 local terms energy: -160.084131 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 6.409 (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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -480.133588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.133588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.840991 (E_RNA) where: Base-Base interactions energy: -340.233 where: short stacking energy: -149.147 Base-Backbone interact. energy: 0.812 local terms energy: -146.419871 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 5.707 (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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -465.897611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.897611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.146682 (E_RNA) where: Base-Base interactions energy: -320.303 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.042 local terms energy: -151.802006 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 6.249 (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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -456.379752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.100346 (E_RNA) where: Base-Base interactions energy: -312.027 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.095 local terms energy: -148.978192 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -437.280626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.280626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.525771 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.814 local terms energy: -141.298527 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -373.229021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.229021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.030681 (E_RNA) where: Base-Base interactions energy: -269.875 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.142 local terms energy: -112.874179 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -438.346213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.295940 (E_RNA) where: Base-Base interactions energy: -312.528 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.414 local terms energy: -137.353892 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 11.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -423.261545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.261545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.655169 (E_RNA) where: Base-Base interactions energy: -290.244 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.002 local terms energy: -137.409187 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -358.090752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.090752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.846103 (E_RNA) where: Base-Base interactions energy: -255.871 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.529 local terms energy: -111.008861 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -489.723639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.723639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.898367 (E_RNA) where: Base-Base interactions energy: -331.452 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.372 local terms energy: -164.074584 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -470.172694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.172694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.436038 (E_RNA) where: Base-Base interactions energy: -327.942 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.122 local terms energy: -148.372175 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 6.263 (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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -474.013544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.023304 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.786 local terms energy: -146.163213 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -459.898455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.898455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.547940 (E_RNA) where: Base-Base interactions energy: -325.973 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.002 local terms energy: -138.573355 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -466.825120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.825120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.341567 (E_RNA) where: Base-Base interactions energy: -319.830 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.000 local terms energy: -151.511181 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -47.563 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -447.027993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.027993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.733061 (E_RNA) where: Base-Base interactions energy: -312.581 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.730 local terms energy: -140.422690 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -373.866060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.866060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274442 (E_RNA) where: Base-Base interactions energy: -247.915 where: short stacking energy: -108.499 Base-Backbone interact. energy: -0.013 local terms energy: -135.346339 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 9.408 (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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -425.782009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.782009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.902998 (E_RNA) where: Base-Base interactions energy: -292.782 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.005 local terms energy: -137.115841 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -416.649590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.649590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.303517 (E_RNA) where: Base-Base interactions energy: -301.091 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.006 local terms energy: -127.206304 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -364.894586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.894586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.473620 (E_RNA) where: Base-Base interactions energy: -255.120 where: short stacking energy: -109.203 Base-Backbone interact. energy: 0.611 local terms energy: -116.964455 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -34.881 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -486.952922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.952922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.033014 (E_RNA) where: Base-Base interactions energy: -341.088 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.004 local terms energy: -154.644706 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -486.166765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.166765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.138169 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.515 local terms energy: -157.248660 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 5.971 (S_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: 306 Temperature: 1.000000 Total energy: -461.569375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.569375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.536163 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.008 local terms energy: -154.262850 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -484.268869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.655842 (E_RNA) where: Base-Base interactions energy: -337.199 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.284 local terms energy: -153.173058 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -457.804698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.804698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.938478 (E_RNA) where: Base-Base interactions energy: -313.660 where: short stacking energy: -128.714 Base-Backbone interact. energy: -0.381 local terms energy: -150.118127 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -432.005429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.005429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.938707 (E_RNA) where: Base-Base interactions energy: -301.668 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.017 local terms energy: -135.253524 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -425.938376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.938376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.102574 (E_RNA) where: Base-Base interactions energy: -300.202 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.001 local terms energy: -132.899642 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 7.164 (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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -382.760748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.760748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.613553 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.413 local terms energy: -133.028434 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 14.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -381.538938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.538938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.310271 (E_RNA) where: Base-Base interactions energy: -285.427 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.323 local terms energy: -115.561131 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -356.436157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.436157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.944164 (E_RNA) where: Base-Base interactions energy: -255.076 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.189 local terms energy: -112.678872 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -489.973761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.973761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.520313 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.486 local terms energy: -157.585113 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 5.547 (S_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: 307 Temperature: 0.950000 Total energy: -477.292026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.292026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.695251 (E_RNA) where: Base-Base interactions energy: -332.034 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.047 local terms energy: -151.613670 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -470.020894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.020894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.480298 (E_RNA) where: Base-Base interactions energy: -328.436 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.184 local terms energy: -145.860237 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -458.760238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.760238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.563826 (E_RNA) where: Base-Base interactions energy: -314.310 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.322 local terms energy: -147.931477 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.363 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -454.670402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.670402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.096142 (E_RNA) where: Base-Base interactions energy: -313.555 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.576 local terms energy: -144.964745 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -444.465825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.465825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.560656 (E_RNA) where: Base-Base interactions energy: -305.510 where: short stacking energy: -124.159 Base-Backbone interact. energy: -0.101 local terms energy: -144.949568 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -402.686585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.686585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.374652 (E_RNA) where: Base-Base interactions energy: -294.281 where: short stacking energy: -124.059 Base-Backbone interact. energy: -0.635 local terms energy: -118.458304 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 10.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -396.574979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.574979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.167603 (E_RNA) where: Base-Base interactions energy: -282.470 where: short stacking energy: -122.673 Base-Backbone interact. energy: -0.288 local terms energy: -129.409478 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 15.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -397.016321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.016321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.943263 (E_RNA) where: Base-Base interactions energy: -273.896 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.010 local terms energy: -128.036646 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -367.364130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.364130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812377 (E_RNA) where: Base-Base interactions energy: -262.288 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.441 local terms energy: -114.974079 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -486.490543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.490543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.832601 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.296 local terms energy: -150.459330 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 6.342 (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: 308 Temperature: 0.950000 Total energy: -486.914898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.211140 (E_RNA) where: Base-Base interactions energy: -332.747 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.039 local terms energy: -159.425118 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.765 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: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -467.603847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.603847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.935949 (E_RNA) where: Base-Base interactions energy: -327.382 where: short stacking energy: -131.341 Base-Backbone interact. energy: -0.097 local terms energy: -146.456682 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -454.705727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.705727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.931566 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.245 local terms energy: -136.422504 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -456.742603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.742603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.523312 (E_RNA) where: Base-Base interactions energy: -318.033 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.197 local terms energy: -148.156113 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.863 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -452.615977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.615977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.894073 (E_RNA) where: Base-Base interactions energy: -316.906 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.004 local terms energy: -141.983822 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -48.331 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -425.771406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.771406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.615534 (E_RNA) where: Base-Base interactions energy: -301.363 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.125 local terms energy: -138.127695 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -394.178702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.178702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.049910 (E_RNA) where: Base-Base interactions energy: -270.811 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.002 local terms energy: -128.495230 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -363.467497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.467497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.204402 (E_RNA) where: Base-Base interactions energy: -252.094 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.232 local terms energy: -120.878716 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -346.491353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.491353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.575132 (E_RNA) where: Base-Base interactions energy: -230.075 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.011 local terms energy: -127.489480 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -494.907562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.256426 (E_RNA) where: Base-Base interactions energy: -338.665 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.048 local terms energy: -162.543152 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -476.409039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.409039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.728273 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.404 local terms energy: -162.219944 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 6.319 (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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -457.688073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.688073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.981091 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -136.735 Base-Backbone interact. energy: 0.620 local terms energy: -137.083911 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -471.437570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.437570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.070882 (E_RNA) where: Base-Base interactions energy: -323.669 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.000 local terms energy: -154.479820 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -464.154428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.154428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.220621 (E_RNA) where: Base-Base interactions energy: -317.150 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.042 local terms energy: -151.585264 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -447.122190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.122190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.346456 (E_RNA) where: Base-Base interactions energy: -320.562 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.059 local terms energy: -139.726035 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 13.224 (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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -455.945962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.945962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.494199 (E_RNA) where: Base-Base interactions energy: -313.599 where: short stacking energy: -126.986 Base-Backbone interact. energy: -1.589 local terms energy: -147.305699 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 6.548 (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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -388.526964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.550377 (E_RNA) where: Base-Base interactions energy: -273.126 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.042 local terms energy: -125.382008 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -366.107115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.107115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.117081 (E_RNA) where: Base-Base interactions energy: -251.255 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.696 local terms energy: -127.284134 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -345.395791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.395791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.326050 (E_RNA) where: Base-Base interactions energy: -239.263 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.473 local terms energy: -115.590152 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 9.930 (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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -502.324993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.324993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.010514 (E_RNA) where: Base-Base interactions energy: -342.648 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.161 local terms energy: -165.201215 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -484.658524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.658524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.769610 (E_RNA) where: Base-Base interactions energy: -343.602 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.365 local terms energy: -147.802666 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 7.111 (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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -477.648295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956441 (E_RNA) where: Base-Base interactions energy: -330.281 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.003 local terms energy: -157.088346 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -463.104120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.104120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.539289 (E_RNA) where: Base-Base interactions energy: -323.316 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.199 local terms energy: -147.024652 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -450.849586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.849586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.975223 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.280 local terms energy: -143.225959 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 13.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -449.870901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.915179 (E_RNA) where: Base-Base interactions energy: -312.130 where: short stacking energy: -135.775 Base-Backbone interact. energy: -1.909 local terms energy: -141.876041 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -408.993409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.993409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.499538 (E_RNA) where: Base-Base interactions energy: -290.576 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.030 local terms energy: -128.595639 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -404.048102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.048102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.337435 (E_RNA) where: Base-Base interactions energy: -282.471 where: short stacking energy: -122.004 Base-Backbone interact. energy: -0.183 local terms energy: -133.683602 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 12.289 (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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -390.275112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.275112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.464442 (E_RNA) where: Base-Base interactions energy: -267.050 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.649 local terms energy: -128.765834 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -360.218343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.218343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013996 (E_RNA) where: Base-Base interactions energy: -246.409 where: short stacking energy: -109.071 Base-Backbone interact. energy: -0.204 local terms energy: -127.397835 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 12.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -484.171248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.171248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.842766 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.002 local terms energy: -156.948311 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -485.877094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.877094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.390029 (E_RNA) where: Base-Base interactions energy: -338.443 where: short stacking energy: -153.898 Base-Backbone interact. energy: -1.009 local terms energy: -152.937893 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -476.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403536 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.349 local terms energy: -152.282972 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 6.891 (S_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: 311 Temperature: 1.050000 Total energy: -472.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473500 (E_RNA) where: Base-Base interactions energy: -320.643 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.002 local terms energy: -162.828375 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -457.259353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.259353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.652928 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.420 local terms energy: -142.817459 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -422.499747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.499747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.465696 (E_RNA) where: Base-Base interactions energy: -291.156 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.059 local terms energy: -138.250545 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -433.814016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.814016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.240868 (E_RNA) where: Base-Base interactions energy: -297.568 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.490 local terms energy: -142.940157 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -400.283630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.283630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.777205 (E_RNA) where: Base-Base interactions energy: -291.432 where: short stacking energy: -124.866 Base-Backbone interact. energy: 1.992 local terms energy: -121.609559 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -376.646800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.646800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.417523 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.002 local terms energy: -124.442182 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 12.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -361.529088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.529088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.013421 (E_RNA) where: Base-Base interactions energy: -248.905 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.439 local terms energy: -124.669903 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 12.484 (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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -498.702600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.760849 (E_RNA) where: Base-Base interactions energy: -344.725 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.034924 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 6.058 (S_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: -480.573638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.573638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.812836 (E_RNA) where: Base-Base interactions energy: -325.604 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.127 local terms energy: -159.082038 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -469.576714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.576714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.018733 (E_RNA) where: Base-Base interactions energy: -321.199 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.006 local terms energy: -153.813716 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -460.772516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.772516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.672748 (E_RNA) where: Base-Base interactions energy: -320.152 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.002 local terms energy: -151.518525 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 10.900 (S_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: 312 Temperature: 1.100000 Total energy: -451.970593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.970593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.700707 (E_RNA) where: Base-Base interactions energy: -318.907 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.002 local terms energy: -138.792022 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -430.540722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.540722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.939168 (E_RNA) where: Base-Base interactions energy: -297.080 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.000 local terms energy: -138.859016 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -447.508680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.508680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.814423 (E_RNA) where: Base-Base interactions energy: -319.640 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.074 local terms energy: -134.599087 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -416.845492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.845492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.421432 (E_RNA) where: Base-Base interactions energy: -296.266 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.002 local terms energy: -133.153654 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 12.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -379.732480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.732480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.619776 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.005 local terms energy: -119.333110 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -354.833250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.833250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.264607 (E_RNA) where: Base-Base interactions energy: -250.179 where: short stacking energy: -102.579 Base-Backbone interact. energy: 7.795 local terms energy: -121.880053 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -485.302428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.302428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.169319 (E_RNA) where: Base-Base interactions energy: -334.445 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.432 local terms energy: -156.390309 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -484.945278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.945278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396001 (E_RNA) where: Base-Base interactions energy: -335.471 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.323 local terms energy: -153.601844 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -471.914904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.914904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.436405 (E_RNA) where: Base-Base interactions energy: -320.861 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.320 local terms energy: -154.255442 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -460.966991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.062967 (E_RNA) where: Base-Base interactions energy: -325.809 where: short stacking energy: -134.514 Base-Backbone interact. energy: -1.060 local terms energy: -145.193273 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 11.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -462.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.791836 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.791 local terms energy: -153.346485 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -455.602974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.602974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.428527 (E_RNA) where: Base-Base interactions energy: -311.329 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.005 local terms energy: -149.094920 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 4.826 (S_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: 313 Temperature: 1.200000 Total energy: -404.759107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.759107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.107256 (E_RNA) where: Base-Base interactions energy: -284.797 where: short stacking energy: -121.431 Base-Backbone interact. energy: 0.819 local terms energy: -133.129016 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 12.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -422.479955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.479955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.541688 (E_RNA) where: Base-Base interactions energy: -298.482 where: short stacking energy: -144.886 Base-Backbone interact. energy: -0.001 local terms energy: -133.059473 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -392.583605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.583605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.311198 (E_RNA) where: Base-Base interactions energy: -292.061 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.231 local terms energy: -108.019177 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 7.728 (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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -362.726093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.726093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.872168 (E_RNA) where: Base-Base interactions energy: -257.670 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.151 local terms energy: -114.051287 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -492.840846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.840846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.406875 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.173 local terms energy: -163.092963 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.101 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -481.474745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.474745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.807112 (E_RNA) where: Base-Base interactions energy: -333.956 where: short stacking energy: -149.170 Base-Backbone interact. energy: 0.961 local terms energy: -153.812119 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -472.565312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.800462 (E_RNA) where: Base-Base interactions energy: -337.337 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.632 local terms energy: -147.831040 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 13.235 (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: 314 Temperature: 1.050000 Total energy: -455.453761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.453761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.991437 (E_RNA) where: Base-Base interactions energy: -328.972 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.217 local terms energy: -132.803050 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -450.933912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.933912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.126365 (E_RNA) where: Base-Base interactions energy: -317.847 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.888 local terms energy: -140.391240 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 8.192 (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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -424.990892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.990892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.625354 (E_RNA) where: Base-Base interactions energy: -294.905 where: short stacking energy: -128.358 Base-Backbone interact. energy: -0.014 local terms energy: -135.780183 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -436.272713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.272713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.565703 (E_RNA) where: Base-Base interactions energy: -310.698 where: short stacking energy: -131.532 Base-Backbone interact. energy: 0.118 local terms energy: -136.985860 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 11.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -391.354328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.354328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.697332 (E_RNA) where: Base-Base interactions energy: -259.551 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.581 local terms energy: -140.565759 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -417.392098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.392098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.828875 (E_RNA) where: Base-Base interactions energy: -295.372 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.002 local terms energy: -127.455400 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -396.785005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.785005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.428264 (E_RNA) where: Base-Base interactions energy: -284.903 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.227 local terms energy: -122.959761 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -502.783131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.783131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.042884 (E_RNA) where: Base-Base interactions energy: -345.906 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.954 local terms energy: -161.182054 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -482.500666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.500666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.749113 (E_RNA) where: Base-Base interactions energy: -330.278 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.009 local terms energy: -164.461673 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 12.248 (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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -471.571089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.246498 (E_RNA) where: Base-Base interactions energy: -318.719 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.018 local terms energy: -157.509257 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -464.923545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.609336 (E_RNA) where: Base-Base interactions energy: -325.459 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.005 local terms energy: -146.146015 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -450.587801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.587801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.862069 (E_RNA) where: Base-Base interactions energy: -317.935 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.412 local terms energy: -137.514993 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 5.274 (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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -441.099064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.099064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.361375 (E_RNA) where: Base-Base interactions energy: -314.933 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.224 local terms energy: -137.204128 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 11.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -443.130148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.456349 (E_RNA) where: Base-Base interactions energy: -324.181 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.001 local terms energy: -124.273723 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -439.608390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.608390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.603847 (E_RNA) where: Base-Base interactions energy: -305.121 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.295 local terms energy: -142.188343 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 7.995 (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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -398.530094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.530094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.750686 (E_RNA) where: Base-Base interactions energy: -285.584 where: short stacking energy: -121.049 Base-Backbone interact. energy: -1.272 local terms energy: -123.077608 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 11.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -393.148951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.148951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.052513 (E_RNA) where: Base-Base interactions energy: -277.379 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.734 local terms energy: -124.939351 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -496.976024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877651 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.159 local terms energy: -158.955016 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -477.509773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.509773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.498028 (E_RNA) where: Base-Base interactions energy: -340.293 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.001 local terms energy: -150.204163 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 12.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -476.323314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.323314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.783131 (E_RNA) where: Base-Base interactions energy: -337.296 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.084 local terms energy: -146.403400 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -458.161888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.161888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.888228 (E_RNA) where: Base-Base interactions energy: -316.586 where: short stacking energy: -129.285 Base-Backbone interact. energy: 0.048 local terms energy: -147.350461 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -446.717635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.717635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.741012 (E_RNA) where: Base-Base interactions energy: -325.909 where: short stacking energy: -138.490 Base-Backbone interact. energy: -0.497 local terms energy: -132.335411 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -431.768980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.768980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.834739 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.424 local terms energy: -131.555658 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 4.066 (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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -443.404365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.404365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.061252 (E_RNA) where: Base-Base interactions energy: -309.730 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.615 local terms energy: -140.952811 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -434.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.877005 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -126.616 Base-Backbone interact. energy: -1.269 local terms energy: -134.866797 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 5.630 (S_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: 316 Temperature: 1.300000 Total energy: -403.079660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.079660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.478991 (E_RNA) where: Base-Base interactions energy: -271.374 where: short stacking energy: -112.666 Base-Backbone interact. energy: -0.001 local terms energy: -139.189706 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -419.457165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.457165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.150329 (E_RNA) where: Base-Base interactions energy: -286.214 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.029 local terms energy: -140.907191 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -497.720813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.755791 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.000 local terms energy: -168.997259 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -474.310501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.310501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.119957 (E_RNA) where: Base-Base interactions energy: -335.050 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.002 local terms energy: -151.067516 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 11.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -476.155980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.155980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.054108 (E_RNA) where: Base-Base interactions energy: -329.382 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.005 local terms energy: -151.976265 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -457.550983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.550983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.362402 (E_RNA) where: Base-Base interactions energy: -330.306 where: short stacking energy: -128.210 Base-Backbone interact. energy: -0.618 local terms energy: -140.438918 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 13.811 (S_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: 317 Temperature: 1.100000 Total energy: -453.986661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.986661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.686330 (E_RNA) where: Base-Base interactions energy: -314.927 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.284 local terms energy: -143.475985 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -449.542841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.542841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.141614 (E_RNA) where: Base-Base interactions energy: -312.873 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.104 local terms energy: -142.163698 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -409.507481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.507481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.235762 (E_RNA) where: Base-Base interactions energy: -281.659 where: short stacking energy: -115.307 Base-Backbone interact. energy: -0.002 local terms energy: -133.574271 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -448.203451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.203451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882255 (E_RNA) where: Base-Base interactions energy: -307.777 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.002 local terms energy: -145.103065 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -387.587639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.587639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.016980 (E_RNA) where: Base-Base interactions energy: -270.693 where: short stacking energy: -125.449 Base-Backbone interact. energy: -1.790 local terms energy: -121.148244 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -400.747232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.747232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.107218 (E_RNA) where: Base-Base interactions energy: -277.443 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.506 local terms energy: -133.158194 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -505.676918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.676918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.221999 (E_RNA) where: Base-Base interactions energy: -352.125 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.001 local terms energy: -159.096734 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -474.052710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.052710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993366 (E_RNA) where: Base-Base interactions energy: -336.600 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.001 local terms energy: -151.392387 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 13.941 (S_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: 318 Temperature: 1.000000 Total energy: -477.942945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.942945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897701 (E_RNA) where: Base-Base interactions energy: -338.384 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.292 local terms energy: -144.222475 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -461.230341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.230341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.784510 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.003 local terms energy: -146.736734 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -439.841824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.841824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.538327 (E_RNA) where: Base-Base interactions energy: -309.063 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.218 local terms energy: -136.258155 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -451.260981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.260981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.528002 (E_RNA) where: Base-Base interactions energy: -307.340 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.884 local terms energy: -149.303473 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -435.063525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.063525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.487506 (E_RNA) where: Base-Base interactions energy: -295.927 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.001 local terms energy: -144.559695 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 5.424 (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: 318 Temperature: 1.250000 Total energy: -393.450978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.450978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.316867 (E_RNA) where: Base-Base interactions energy: -275.225 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.050 local terms energy: -128.041684 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -402.530931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.530931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.084184 (E_RNA) where: Base-Base interactions energy: -285.629 where: short stacking energy: -126.281 Base-Backbone interact. energy: -0.002 local terms energy: -123.452640 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -41.664 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -382.066683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.066683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.655319 (E_RNA) where: Base-Base interactions energy: -279.895 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.006 local terms energy: -108.022388 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -496.707228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.707228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.473443 (E_RNA) where: Base-Base interactions energy: -346.292 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.001 local terms energy: -156.180680 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -477.480016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.480016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.694583 (E_RNA) where: Base-Base interactions energy: -324.470 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.149 local terms energy: -158.074957 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -472.611337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.409475 (E_RNA) where: Base-Base interactions energy: -336.569 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.001 local terms energy: -148.839409 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 12.798 (S_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: 319 Temperature: 1.050000 Total energy: -444.320298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.320298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.076320 (E_RNA) where: Base-Base interactions energy: -309.234 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.004 local terms energy: -140.838728 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -447.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.219127 (E_RNA) where: Base-Base interactions energy: -315.981 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.005 local terms energy: -142.232644 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -443.072961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.072961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.847110 (E_RNA) where: Base-Base interactions energy: -303.458 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.402 local terms energy: -142.987432 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 3.774 (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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -435.766174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.766174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.389253 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -132.136 Base-Backbone interact. energy: 1.080 local terms energy: -130.673948 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -392.091596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.742932 (E_RNA) where: Base-Base interactions energy: -268.962 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.085 local terms energy: -129.891115 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -369.245500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.245500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.534797 (E_RNA) where: Base-Base interactions energy: -256.322 where: short stacking energy: -116.219 Base-Backbone interact. energy: -0.418 local terms energy: -120.794667 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 8.289 (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: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -351.336950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.336950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.352384 (E_RNA) where: Base-Base interactions energy: -252.522 where: short stacking energy: -104.843 Base-Backbone interact. energy: -0.134 local terms energy: -105.696452 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -10.251 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 7.015 (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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -497.329779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.400250 (E_RNA) where: Base-Base interactions energy: -340.673 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.280 local terms energy: -162.447926 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -487.159576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.159576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.215943 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.636 local terms energy: -153.918516 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -45.785 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -458.013822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.013822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333972 (E_RNA) where: Base-Base interactions energy: -319.489 where: short stacking energy: -136.843 Base-Backbone interact. energy: 0.303 local terms energy: -147.147427 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 8.320 (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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -464.509029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.509029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.231194 (E_RNA) where: Base-Base interactions energy: -325.867 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.583 local terms energy: -149.782068 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 11.722 (S_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: 320 Temperature: 1.100000 Total energy: -456.756103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.332162 (E_RNA) where: Base-Base interactions energy: -313.640 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.582 local terms energy: -154.111012 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -440.011134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.011134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.633944 (E_RNA) where: Base-Base interactions energy: -304.326 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.365 local terms energy: -140.942902 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -42.220 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: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -423.991234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.991234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.864339 (E_RNA) where: Base-Base interactions energy: -279.706 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.280 local terms energy: -151.173104 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -428.895458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.895458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.996394 (E_RNA) where: Base-Base interactions energy: -298.287 where: short stacking energy: -133.500 Base-Backbone interact. energy: 0.988 local terms energy: -142.742131 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 11.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -353.976448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.976448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.708548 (E_RNA) where: Base-Base interactions energy: -255.560 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.513 local terms energy: -105.635744 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -379.493349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.493349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.684016 (E_RNA) where: Base-Base interactions energy: -276.682 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.154 local terms energy: -105.847837 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -496.288453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.288453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049435 (E_RNA) where: Base-Base interactions energy: -337.525 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.166 local terms energy: -163.358456 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -471.847449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.170014 (E_RNA) where: Base-Base interactions energy: -333.981 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.079 local terms energy: -144.109561 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -476.588306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.588306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.356817 (E_RNA) where: Base-Base interactions energy: -326.972 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.424 local terms energy: -154.960642 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -474.943891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.620194 (E_RNA) where: Base-Base interactions energy: -333.411 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.058 local terms energy: -153.564920 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -455.150242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.150242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.558098 (E_RNA) where: Base-Base interactions energy: -315.682 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.006 local terms energy: -152.871048 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 13.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -445.680267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.680267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.740446 (E_RNA) where: Base-Base interactions energy: -314.562 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.224 local terms energy: -140.015925 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 8.060 (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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -431.170916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.170916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.232462 (E_RNA) where: Base-Base interactions energy: -302.541 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.518 local terms energy: -135.529930 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -434.177420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.177420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.449652 (E_RNA) where: Base-Base interactions energy: -293.254 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.057 local terms energy: -147.138846 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -375.082420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.082420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.985012 (E_RNA) where: Base-Base interactions energy: -266.720 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.039 local terms energy: -116.226217 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -396.192328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.192328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.325162 (E_RNA) where: Base-Base interactions energy: -268.836 where: short stacking energy: -118.992 Base-Backbone interact. energy: 0.360 local terms energy: -131.849019 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -498.672839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.672839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278400 (E_RNA) where: Base-Base interactions energy: -342.727 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.000 local terms energy: -160.551268 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -467.049801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.049801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.930429 (E_RNA) where: Base-Base interactions energy: -315.007 where: short stacking energy: -137.110 Base-Backbone interact. energy: -0.836 local terms energy: -156.088014 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -475.563661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.563661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.597034 (E_RNA) where: Base-Base interactions energy: -332.167 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.001 local terms energy: -155.409399 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 11.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -462.262245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.262245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767866 (E_RNA) where: Base-Base interactions energy: -326.537 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.248 local terms energy: -140.983032 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -457.304637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.304637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.479388 (E_RNA) where: Base-Base interactions energy: -315.584 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.002 local terms energy: -153.893892 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -460.956322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.956322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.380292 (E_RNA) where: Base-Base interactions energy: -323.681 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.002 local terms energy: -141.887671 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -450.468781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.468781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.145859 (E_RNA) where: Base-Base interactions energy: -315.911 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.819 local terms energy: -140.719075 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -417.236028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.236028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.290265 (E_RNA) where: Base-Base interactions energy: -286.875 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.559 local terms energy: -135.856476 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -412.033957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.033957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.784136 (E_RNA) where: Base-Base interactions energy: -268.979 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.488 local terms energy: -149.316973 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -398.502431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.502431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.126461 (E_RNA) where: Base-Base interactions energy: -273.848 where: short stacking energy: -121.412 Base-Backbone interact. energy: -1.133 local terms energy: -133.145273 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 9.624 (S_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: 323 Temperature: 0.900000 Total energy: -498.328444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.328444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.149267 (E_RNA) where: Base-Base interactions energy: -343.506 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.996841 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -470.766880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.766880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.809075 (E_RNA) where: Base-Base interactions energy: -328.844 where: short stacking energy: -132.876 Base-Backbone interact. energy: -0.311 local terms energy: -147.654146 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -472.697375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.697375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.427797 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.001 local terms energy: -158.235182 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 10.730 (S_DIST_RNA) chem. 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: -462.727039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.727039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.276122 (E_RNA) where: Base-Base interactions energy: -326.927 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.004 local terms energy: -141.344900 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -450.518549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.518549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.252167 (E_RNA) where: Base-Base interactions energy: -327.689 where: short stacking energy: -132.228 Base-Backbone interact. energy: -0.009 local terms energy: -135.553355 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 12.734 (S_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: 323 Temperature: 1.150000 Total energy: -459.530781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.530781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541540 (E_RNA) where: Base-Base interactions energy: -321.407 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.589 local terms energy: -143.545648 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -425.297786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.297786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.042160 (E_RNA) where: Base-Base interactions energy: -307.476 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.214 local terms energy: -124.352244 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -410.073773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.073773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.436814 (E_RNA) where: Base-Base interactions energy: -285.584 where: short stacking energy: -120.560 Base-Backbone interact. energy: 0.187 local terms energy: -130.039902 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -417.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.910913 (E_RNA) where: Base-Base interactions energy: -285.507 where: short stacking energy: -120.623 Base-Backbone interact. energy: 0.590 local terms energy: -141.994067 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -399.642109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.642109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.382115 (E_RNA) where: Base-Base interactions energy: -279.476 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.153 local terms energy: -128.754007 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 8.740 (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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -486.259471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.259471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216332 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.039 local terms energy: -152.075904 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 5.957 (S_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: 324 Temperature: 0.950000 Total energy: -469.112700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.112700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.438989 (E_RNA) where: Base-Base interactions energy: -318.996 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.276 local terms energy: -155.167649 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 5.326 (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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -478.443272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.443272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050093 (E_RNA) where: Base-Base interactions energy: -329.976 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.001 local terms energy: -160.073145 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 11.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -470.461989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.461989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.447035 (E_RNA) where: Base-Base interactions energy: -328.233 where: short stacking energy: -140.001 Base-Backbone interact. energy: -0.000 local terms energy: -147.213871 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -450.735052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.735052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207185 (E_RNA) where: Base-Base interactions energy: -314.496 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.042 local terms energy: -147.668976 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -460.634224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.634224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.093049 (E_RNA) where: Base-Base interactions energy: -323.336 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.280 local terms energy: -141.476597 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -428.126667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.126667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.698945 (E_RNA) where: Base-Base interactions energy: -297.425 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.418 local terms energy: -134.855471 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -453.174053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.174053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.388864 (E_RNA) where: Base-Base interactions energy: -308.666 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.001 local terms energy: -150.721792 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -403.420162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.420162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.478487 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.510 local terms energy: -132.108272 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 13.058 (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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -406.993879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.993879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.549594 (E_RNA) where: Base-Base interactions energy: -290.171 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.015 local terms energy: -120.364255 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 3.556 (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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -489.813045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.813045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.831436 (E_RNA) where: Base-Base interactions energy: -339.239 where: short stacking energy: -143.030 Base-Backbone interact. energy: -0.020 local terms energy: -157.096627 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -481.536060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.536060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.667357 (E_RNA) where: Base-Base interactions energy: -341.322 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.004 local terms energy: -153.977760 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 12.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -455.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.427480 (E_RNA) where: Base-Base interactions energy: -316.522 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.308 local terms energy: -144.597649 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -467.624261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.624261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.106163 (E_RNA) where: Base-Base interactions energy: -315.960 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.004 local terms energy: -156.142402 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -447.553376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.553376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.415006 (E_RNA) where: Base-Base interactions energy: -306.434 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.157 local terms energy: -152.824006 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 11.862 (S_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: 325 Temperature: 1.150000 Total energy: -455.862713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.862713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.267200 (E_RNA) where: Base-Base interactions energy: -312.084 where: short stacking energy: -128.232 Base-Backbone interact. energy: -0.174 local terms energy: -149.009045 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 5.404 (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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -427.456779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.456779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.040323 (E_RNA) where: Base-Base interactions energy: -304.332 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.605 local terms energy: -127.103450 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -405.434652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.434652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.051653 (E_RNA) where: Base-Base interactions energy: -277.938 where: short stacking energy: -133.328 Base-Backbone interact. energy: -0.127 local terms energy: -137.987208 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -419.426223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.426223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.851566 (E_RNA) where: Base-Base interactions energy: -295.608 where: short stacking energy: -132.503 Base-Backbone interact. energy: -0.593 local terms energy: -129.650319 where: bonds (distance) C4'-P energy: -8.328 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -391.284673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.284673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.206952 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -106.052 Base-Backbone interact. energy: -0.006 local terms energy: -135.688388 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -489.329617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.332189 (E_RNA) where: Base-Base interactions energy: -342.611 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.239 local terms energy: -160.029247 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 13.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -488.478926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.478926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.851712 (E_RNA) where: Base-Base interactions energy: -340.923 where: short stacking energy: -143.172 Base-Backbone interact. energy: 0.081 local terms energy: -154.009581 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 6.373 (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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -481.782629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.782629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.498590 (E_RNA) where: Base-Base interactions energy: -329.692 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.008 local terms energy: -159.006310 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -468.093811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.093811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992748 (E_RNA) where: Base-Base interactions energy: -328.692 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.509 local terms energy: -144.791915 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 5.899 (S_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: 326 Temperature: 1.100000 Total energy: -468.130831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.130831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.224282 (E_RNA) where: Base-Base interactions energy: -324.021 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.002 local terms energy: -149.201431 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -439.717023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.717023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.700536 (E_RNA) where: Base-Base interactions energy: -301.883 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.001 local terms energy: -149.816596 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 11.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -424.096481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.096481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.606828 (E_RNA) where: Base-Base interactions energy: -303.195 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.268 local terms energy: -126.143013 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -414.790907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.790907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.751117 (E_RNA) where: Base-Base interactions energy: -291.994 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.282 local terms energy: -130.474691 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -42.311 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -399.942751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.544241 (E_RNA) where: Base-Base interactions energy: -274.824 where: short stacking energy: -111.342 Base-Backbone interact. energy: -0.266 local terms energy: -133.453977 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -338.525919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.525919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.477513 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.587 local terms energy: -116.014401 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 12.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -484.531629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.531629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.418117 (E_RNA) where: Base-Base interactions energy: -335.519 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.002 local terms energy: -161.290817 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 11.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -478.402493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.402493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.790271 (E_RNA) where: Base-Base interactions energy: -333.161 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.726 local terms energy: -152.166764 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -484.718655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.404975 (E_RNA) where: Base-Base interactions energy: -337.004 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.009 local terms energy: -155.639345 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -458.022597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.022597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.541940 (E_RNA) where: Base-Base interactions energy: -312.147 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.080 local terms energy: -152.315122 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -462.498471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.498471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.402642 (E_RNA) where: Base-Base interactions energy: -319.401 where: short stacking energy: -126.279 Base-Backbone interact. energy: -0.124 local terms energy: -149.877706 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 6.904 (S_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: 327 Temperature: 1.150000 Total energy: -422.180310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.180310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.019401 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.045 local terms energy: -125.934561 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -42.927 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -420.599579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.599579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.930637 (E_RNA) where: Base-Base interactions energy: -287.084 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.042 local terms energy: -141.804599 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -428.079753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.079753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.393496 (E_RNA) where: Base-Base interactions energy: -298.836 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.001 local terms energy: -134.556310 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -414.208281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.208281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.850951 (E_RNA) where: Base-Base interactions energy: -275.061 where: short stacking energy: -133.250 Base-Backbone interact. energy: -0.592 local terms energy: -143.197635 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -303.965862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.965862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.928955 (E_RNA) where: Base-Base interactions energy: -212.179 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.237 local terms energy: -102.513229 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -491.971163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.254787 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.002 local terms energy: -159.907700 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 12.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -477.268060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.268060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.423770 (E_RNA) where: Base-Base interactions energy: -331.675 where: short stacking energy: -141.892 Base-Backbone interact. energy: -0.001 local terms energy: -151.288593 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -484.357790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.830336 (E_RNA) where: Base-Base interactions energy: -337.504 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.014 local terms energy: -152.312356 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -468.812569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.812569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.451262 (E_RNA) where: Base-Base interactions energy: -320.617 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.004 local terms energy: -152.830465 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -444.012602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.012602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.203407 (E_RNA) where: Base-Base interactions energy: -307.938 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.606 local terms energy: -140.658824 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -458.557614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.557614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.896205 (E_RNA) where: Base-Base interactions energy: -312.116 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.009 local terms energy: -151.771400 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -439.485438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.485438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.078526 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.001 local terms energy: -144.053066 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 4.593 (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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -424.065893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.065893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.400673 (E_RNA) where: Base-Base interactions energy: -305.719 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.001 local terms energy: -127.680319 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 9.335 (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: 328 Temperature: 1.300000 Total energy: -387.079444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.079444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.754201 (E_RNA) where: Base-Base interactions energy: -273.812 where: short stacking energy: -118.278 Base-Backbone interact. energy: 1.689 local terms energy: -127.631631 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 12.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -311.894967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.894967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.231426 (E_RNA) where: Base-Base interactions energy: -215.334 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.279 local terms energy: -108.618932 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 12.336 (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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -484.519245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.519245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.529301 (E_RNA) where: Base-Base interactions energy: -334.183 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.618 local terms energy: -162.321955 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -483.819179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.819179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490850 (E_RNA) where: Base-Base interactions energy: -330.011 where: short stacking energy: -144.305 Base-Backbone interact. energy: -1.033 local terms energy: -160.586292 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -475.165675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.165675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.133030 (E_RNA) where: Base-Base interactions energy: -335.903 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.608 local terms energy: -143.622027 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -454.987390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.987390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.407875 (E_RNA) where: Base-Base interactions energy: -315.143 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.638 local terms energy: -144.626994 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -469.609494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.609494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.408199 (E_RNA) where: Base-Base interactions energy: -320.482 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.011 local terms energy: -154.914636 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 5.799 (S_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: 329 Temperature: 1.150000 Total energy: -439.347212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.347212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.650126 (E_RNA) where: Base-Base interactions energy: -297.401 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.003 local terms energy: -146.246869 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -435.593468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.593468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.227560 (E_RNA) where: Base-Base interactions energy: -298.173 where: short stacking energy: -120.183 Base-Backbone interact. energy: -0.213 local terms energy: -141.841153 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -46.602 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -437.788219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.788219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.180131 (E_RNA) where: Base-Base interactions energy: -311.706 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.000 local terms energy: -137.473852 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 11.392 (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: 329 Temperature: 1.300000 Total energy: -385.191231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.191231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.550419 (E_RNA) where: Base-Base interactions energy: -270.958 where: short stacking energy: -113.875 Base-Backbone interact. energy: 1.022 local terms energy: -127.614060 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 12.359 (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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -304.151433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.151433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.299558 (E_RNA) where: Base-Base interactions energy: -224.423 where: short stacking energy: -105.521 Base-Backbone interact. energy: 0.122 local terms energy: -91.998485 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 12.148 (S_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: 330 Temperature: 0.900000 Total energy: -496.473578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.473578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.783537 (E_RNA) where: Base-Base interactions energy: -348.028 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.001 local terms energy: -153.754638 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 5.310 (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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -480.033886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.033886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.465028 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.001 local terms energy: -158.841720 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 12.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -459.784913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.784913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491356 (E_RNA) where: Base-Base interactions energy: -329.602 where: short stacking energy: -146.530 Base-Backbone interact. energy: 1.407 local terms energy: -141.300634 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -464.024743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.024743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.215014 (E_RNA) where: Base-Base interactions energy: -328.415 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.041 local terms energy: -140.758856 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -458.431028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.431028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.397604 (E_RNA) where: Base-Base interactions energy: -313.128 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.002 local terms energy: -152.533172 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -449.566911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.566911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.380086 (E_RNA) where: Base-Base interactions energy: -305.848 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.560 local terms energy: -150.972495 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -434.337042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.337042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.752091 (E_RNA) where: Base-Base interactions energy: -306.588 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.001 local terms energy: -139.163150 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -426.617055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.617055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.945413 (E_RNA) where: Base-Base interactions energy: -296.903 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.055 local terms energy: -134.987263 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -378.403078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.403078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.739028 (E_RNA) where: Base-Base interactions energy: -260.862 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.493 local terms energy: -128.383782 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 11.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -319.979061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.979061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.539366 (E_RNA) where: Base-Base interactions energy: -217.140 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.968 local terms energy: -114.431793 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -487.007390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.007390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.965483 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.000 local terms energy: -163.034804 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -480.676818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.676818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.653468 (E_RNA) where: Base-Base interactions energy: -339.077 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.001 local terms energy: -154.757235 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 11.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -454.719479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.719479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.278005 (E_RNA) where: Base-Base interactions energy: -316.585 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.070 local terms energy: -146.623334 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -454.919827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.919827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.184958 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.732 local terms energy: -137.752882 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -455.516580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.092848 (E_RNA) where: Base-Base interactions energy: -310.598 where: short stacking energy: -142.533 Base-Backbone interact. energy: -0.162 local terms energy: -150.332771 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -430.717312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.717312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.755730 (E_RNA) where: Base-Base interactions energy: -314.412 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.007 local terms energy: -128.336697 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -429.718413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.718413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.155431 (E_RNA) where: Base-Base interactions energy: -290.504 where: short stacking energy: -121.967 Base-Backbone interact. energy: -1.033 local terms energy: -145.617770 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 7.437 (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: 331 Temperature: 1.250000 Total energy: -399.580863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.580863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.897512 (E_RNA) where: Base-Base interactions energy: -268.452 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.389 local terms energy: -139.056499 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -389.103566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.103566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.296473 (E_RNA) where: Base-Base interactions energy: -268.583 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.135 local terms energy: -127.274950 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -367.605731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.605731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.060384 (E_RNA) where: Base-Base interactions energy: -256.616 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.073 local terms energy: -117.370742 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -488.730805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.730805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.034023 (E_RNA) where: Base-Base interactions energy: -347.074 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.002 local terms energy: -154.011883 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -482.733616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.733616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946085 (E_RNA) where: Base-Base interactions energy: -338.295 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.156 local terms energy: -151.829194 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -465.533838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.533838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.458030 (E_RNA) where: Base-Base interactions energy: -314.379 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.323 local terms energy: -155.756240 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 4.924 (S_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: 332 Temperature: 1.050000 Total energy: -456.630867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.630867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.437018 (E_RNA) where: Base-Base interactions energy: -324.530 where: short stacking energy: -146.222 Base-Backbone interact. energy: 1.103 local terms energy: -142.009222 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -463.991648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.991648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316010 (E_RNA) where: Base-Base interactions energy: -320.185 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.033 local terms energy: -149.515535 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -457.793192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.793192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572564 (E_RNA) where: Base-Base interactions energy: -320.526 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.085 local terms energy: -149.962318 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -443.068602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.068602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.168592 (E_RNA) where: Base-Base interactions energy: -310.051 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.001 local terms energy: -138.116722 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 5.100 (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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -421.574503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.574503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630104 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.814 local terms energy: -132.189056 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 10.056 (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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -403.089976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.089976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.268983 (E_RNA) where: Base-Base interactions energy: -284.262 where: short stacking energy: -133.407 Base-Backbone interact. energy: -0.854 local terms energy: -123.172012 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 5.179 (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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -366.787556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.787556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.555568 (E_RNA) where: Base-Base interactions energy: -259.583 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.407 local terms energy: -113.030721 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -483.981338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.981338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.859682 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.001 local terms energy: -156.789227 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 12.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -475.981585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.981585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.541195 (E_RNA) where: Base-Base interactions energy: -328.778 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.010 local terms energy: -152.454186 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -470.955828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.955828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.363137 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.003 local terms energy: -149.582504 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -460.076913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.076913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.759861 (E_RNA) where: Base-Base interactions energy: -323.228 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.616 local terms energy: -143.982903 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -457.390658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.390658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.236764 (E_RNA) where: Base-Base interactions energy: -327.038 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.016 local terms energy: -135.696874 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -452.221942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.221942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.075707 (E_RNA) where: Base-Base interactions energy: -321.775 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.533 local terms energy: -136.768422 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 6.854 (S_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: 333 Temperature: 1.200000 Total energy: -445.678403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.678403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.846894 (E_RNA) where: Base-Base interactions energy: -304.501 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.024 local terms energy: -152.322606 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -432.461031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.318916 (E_RNA) where: Base-Base interactions energy: -300.929 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.794 local terms energy: -136.595594 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -47.842 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -409.300764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.300764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.604241 (E_RNA) where: Base-Base interactions energy: -280.950 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.001 local terms energy: -138.652963 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -324.637846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.258179 (E_RNA) where: Base-Base interactions energy: -240.578 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.100 local terms energy: -102.580070 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 18.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -477.356384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.356384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.270938 (E_RNA) where: Base-Base interactions energy: -335.103 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.001 local terms energy: -150.937408 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -475.055848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.055848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.826777 (E_RNA) where: Base-Base interactions energy: -332.901 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.001 local terms energy: -155.356323 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -480.947563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.947563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.762125 (E_RNA) where: Base-Base interactions energy: -340.087 where: short stacking energy: -149.318 Base-Backbone interact. energy: -1.006 local terms energy: -146.669693 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 6.815 (S_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: 334 Temperature: 1.050000 Total energy: -451.793620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.793620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.638712 (E_RNA) where: Base-Base interactions energy: -310.280 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.014 local terms energy: -150.705125 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -450.438542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.438542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.484590 (E_RNA) where: Base-Base interactions energy: -316.418 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.463 local terms energy: -139.604228 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 6.046 (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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -438.879406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.879406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.524536 (E_RNA) where: Base-Base interactions energy: -310.806 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.156 local terms energy: -135.239095 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -440.653015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.653015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.456805 (E_RNA) where: Base-Base interactions energy: -307.348 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.001 local terms energy: -144.107406 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -441.542496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.542496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.209803 (E_RNA) where: Base-Base interactions energy: -308.859 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.005 local terms energy: -138.345291 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 5.667 (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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -416.541136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.541136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.767681 (E_RNA) where: Base-Base interactions energy: -284.132 where: short stacking energy: -130.040 Base-Backbone interact. energy: -0.000 local terms energy: -137.634785 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -325.947925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.947925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.976400 (E_RNA) where: Base-Base interactions energy: -224.962 where: short stacking energy: -95.714 Base-Backbone interact. energy: -0.108 local terms energy: -122.905905 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 22.028 (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: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -478.133820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.133820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553171 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.001 local terms energy: -145.657535 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -474.482910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.482910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.388254 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.321 local terms energy: -157.058222 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 12.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -481.200625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.200625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.530502 (E_RNA) where: Base-Base interactions energy: -329.608 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.000 local terms energy: -156.922364 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -460.956049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.956049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.082112 (E_RNA) where: Base-Base interactions energy: -330.961 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.002 local terms energy: -137.119661 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -463.834767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.834767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.206226 (E_RNA) where: Base-Base interactions energy: -309.423 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.178 local terms energy: -163.606013 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 9.371 (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: 335 Temperature: 1.150000 Total energy: -442.636641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.636641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.176237 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.005 local terms energy: -135.750696 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -435.164063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.365781 (E_RNA) where: Base-Base interactions energy: -300.471 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.084 local terms energy: -140.414635 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -422.379736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.379736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.699898 (E_RNA) where: Base-Base interactions energy: -293.801 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.005 local terms energy: -132.893610 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -419.724020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.724020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.796023 (E_RNA) where: Base-Base interactions energy: -291.303 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.284 local terms energy: -133.208891 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -300.783584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.783584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.735551 (E_RNA) where: Base-Base interactions energy: -208.922 where: short stacking energy: -100.123 Base-Backbone interact. energy: -0.529 local terms energy: -115.284365 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 23.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -487.545870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.545870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.093842 (E_RNA) where: Base-Base interactions energy: -352.390 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.002 local terms energy: -147.800194 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 12.548 (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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -471.455129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.455129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218188 (E_RNA) where: Base-Base interactions energy: -318.907 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.010 local terms energy: -157.301284 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -470.411859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.411859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.895091 (E_RNA) where: Base-Base interactions energy: -335.536 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.280 local terms energy: -140.079401 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -477.098696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.098696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.524026 (E_RNA) where: Base-Base interactions energy: -330.262 where: short stacking energy: -131.357 Base-Backbone interact. energy: -0.001 local terms energy: -152.272917 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -454.736589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.736589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.942966 (E_RNA) where: Base-Base interactions energy: -312.521 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.122 local terms energy: -154.299355 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 12.206 (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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -441.509639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.509639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418714 (E_RNA) where: Base-Base interactions energy: -313.728 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.004 local terms energy: -135.686941 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -429.059175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.059175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.914500 (E_RNA) where: Base-Base interactions energy: -306.051 where: short stacking energy: -123.283 Base-Backbone interact. energy: 1.052 local terms energy: -128.460748 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -436.999464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.999464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.408436 (E_RNA) where: Base-Base interactions energy: -309.916 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.052 local terms energy: -136.440084 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 9.409 (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: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -425.526266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.526266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.662070 (E_RNA) where: Base-Base interactions energy: -293.915 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.298 local terms energy: -138.448418 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 7.136 (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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -300.590140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.590140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.375241 (E_RNA) where: Base-Base interactions energy: -200.916 where: short stacking energy: -105.541 Base-Backbone interact. energy: -0.132 local terms energy: -119.326741 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -476.488674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.488674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.850850 (E_RNA) where: Base-Base interactions energy: -336.977 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.045 local terms energy: -152.484591 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 12.362 (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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -475.981687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.981687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.147345 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.006 local terms energy: -148.014378 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -478.471926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.471926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.669022 (E_RNA) where: Base-Base interactions energy: -326.631 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.012 local terms energy: -158.833900 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -467.985771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.702293 (E_RNA) where: Base-Base interactions energy: -323.374 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.001 local terms energy: -152.823631 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -450.115591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.115591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752956 (E_RNA) where: Base-Base interactions energy: -307.523 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.007 local terms energy: -156.223421 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 13.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -444.194678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.194678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.101150 (E_RNA) where: Base-Base interactions energy: -305.654 where: short stacking energy: -125.866 Base-Backbone interact. energy: -0.112 local terms energy: -143.667607 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -427.848116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.848116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.114805 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -130.455 Base-Backbone interact. energy: -1.331 local terms energy: -141.083765 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -413.452749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.452749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.585652 (E_RNA) where: Base-Base interactions energy: -283.712 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.130 local terms energy: -139.743647 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 10.133 (S_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: 337 Temperature: 1.300000 Total energy: -432.709660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.709660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.775375 (E_RNA) where: Base-Base interactions energy: -299.474 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.574 local terms energy: -136.727213 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -332.829068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.829068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.360114 (E_RNA) where: Base-Base interactions energy: -234.596 where: short stacking energy: -99.626 Base-Backbone interact. energy: -1.286 local terms energy: -114.477979 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 17.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -483.383390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.383390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.637388 (E_RNA) where: Base-Base interactions energy: -336.100 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.043 local terms energy: -152.493442 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.429 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -469.094019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.116553 (E_RNA) where: Base-Base interactions energy: -327.429 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.066 local terms energy: -151.621472 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -477.830991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.787291 (E_RNA) where: Base-Base interactions energy: -328.741 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.286 local terms energy: -156.027925 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -456.989404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.989404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.236403 (E_RNA) where: Base-Base interactions energy: -321.297 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.433 local terms energy: -141.331529 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -453.460793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.460793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.447644 (E_RNA) where: Base-Base interactions energy: -319.698 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.001 local terms energy: -144.748969 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -433.994565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.994565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.376731 (E_RNA) where: Base-Base interactions energy: -302.587 where: short stacking energy: -126.272 Base-Backbone interact. energy: -0.290 local terms energy: -136.499858 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 5.382 (S_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: 338 Temperature: 1.200000 Total energy: -433.250529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.250529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.204952 (E_RNA) where: Base-Base interactions energy: -298.525 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.042 local terms energy: -139.637969 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 4.954 (S_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: 338 Temperature: 1.250000 Total energy: -416.085819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.085819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.225373 (E_RNA) where: Base-Base interactions energy: -282.600 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.315 local terms energy: -143.310277 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -415.866558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.866558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.549553 (E_RNA) where: Base-Base interactions energy: -277.192 where: short stacking energy: -124.246 Base-Backbone interact. energy: -0.406 local terms energy: -143.951185 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -329.482369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.482369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.488583 (E_RNA) where: Base-Base interactions energy: -235.628 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.061 local terms energy: -115.799627 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 22.006 (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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -480.948383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.948383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.781728 (E_RNA) where: Base-Base interactions energy: -334.847 where: short stacking energy: -144.185 Base-Backbone interact. energy: -0.280 local terms energy: -151.654502 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 5.833 (S_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: 339 Temperature: 0.950000 Total energy: -472.493953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.493953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.515106 (E_RNA) where: Base-Base interactions energy: -331.160 where: short stacking energy: -140.033 Base-Backbone interact. energy: -0.038 local terms energy: -152.317122 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -476.838034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.838034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.144534 (E_RNA) where: Base-Base interactions energy: -335.176 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.009 local terms energy: -147.645003 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -471.181198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.181198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.250927 (E_RNA) where: Base-Base interactions energy: -323.308 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.000 local terms energy: -154.942106 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -450.285589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.285589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.082062 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.593 local terms energy: -155.885386 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 12.796 (S_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: 339 Temperature: 1.150000 Total energy: -449.712110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.712110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.166114 (E_RNA) where: Base-Base interactions energy: -314.531 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.005 local terms energy: -139.630022 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 4.454 (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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -416.061077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.061077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.057865 (E_RNA) where: Base-Base interactions energy: -287.940 where: short stacking energy: -133.869 Base-Backbone interact. energy: -0.005 local terms energy: -139.112489 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 10.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -428.030526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.030526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.679582 (E_RNA) where: Base-Base interactions energy: -303.982 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.323 local terms energy: -132.374720 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -421.295394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.295394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.656772 (E_RNA) where: Base-Base interactions energy: -290.899 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.158 local terms energy: -135.599805 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -334.797545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.797545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.724800 (E_RNA) where: Base-Base interactions energy: -243.016 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.986 local terms energy: -110.722812 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 19.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -473.157962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.157962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.209558 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.000 local terms energy: -156.815229 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 10.052 (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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -483.238613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.238613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.131726 (E_RNA) where: Base-Base interactions energy: -331.070 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.000 local terms energy: -158.061249 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -474.933061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.933061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.489902 (E_RNA) where: Base-Base interactions energy: -328.150 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.004 local terms energy: -152.335810 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -464.099788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.099788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.710371 (E_RNA) where: Base-Base interactions energy: -330.852 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.159 local terms energy: -138.699868 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 5.611 (S_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: 340 Temperature: 1.100000 Total energy: -459.520216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.520216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.053423 (E_RNA) where: Base-Base interactions energy: -320.931 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.257 local terms energy: -143.865107 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -446.774474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.774474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.270620 (E_RNA) where: Base-Base interactions energy: -317.018 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.001 local terms energy: -141.251819 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 11.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -421.876666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.876666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.622087 (E_RNA) where: Base-Base interactions energy: -288.536 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.745 local terms energy: -143.341403 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -413.867523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.867523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.715231 (E_RNA) where: Base-Base interactions energy: -291.444 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.026 local terms energy: -132.244782 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 9.848 (S_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: -421.942551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.942551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.192161 (E_RNA) where: Base-Base interactions energy: -284.015 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.143 local terms energy: -149.349423 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -333.298038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.298038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.959770 (E_RNA) where: Base-Base interactions energy: -240.710 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.031 local terms energy: -105.141037 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 11.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -470.103610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.103610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.983374 (E_RNA) where: Base-Base interactions energy: -341.824 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.334 local terms energy: -143.657951 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 12.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -497.762137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.762137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.245257 (E_RNA) where: Base-Base interactions energy: -346.266 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.000 local terms energy: -156.979305 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -482.857521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.857521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928362 (E_RNA) where: Base-Base interactions energy: -340.232 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.001 local terms energy: -148.695598 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 6.071 (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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -469.199989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.199989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.251211 (E_RNA) where: Base-Base interactions energy: -327.272 where: short stacking energy: -144.240 Base-Backbone interact. energy: 0.193 local terms energy: -149.171797 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 7.051 (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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -459.227700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.227700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.136759 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.157 local terms energy: -139.549185 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -448.164282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.164282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.234005 (E_RNA) where: Base-Base interactions energy: -318.984 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.007 local terms energy: -143.242617 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 14.070 (S_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: 341 Temperature: 1.200000 Total energy: -443.467476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.589128 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.009 local terms energy: -150.473199 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -426.458821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.458821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.261603 (E_RNA) where: Base-Base interactions energy: -303.308 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.012 local terms energy: -129.814455 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -409.921862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.921862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.611623 (E_RNA) where: Base-Base interactions energy: -275.578 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.004 local terms energy: -142.029212 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -270.607850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.607850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.688097 (E_RNA) where: Base-Base interactions energy: -201.729 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.487 local terms energy: -93.472429 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 25.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -482.409807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.409807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.067937 (E_RNA) where: Base-Base interactions energy: -336.080 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.051 local terms energy: -151.937114 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -470.000908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.000908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027641 (E_RNA) where: Base-Base interactions energy: -336.523 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.100 local terms energy: -145.404282 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 12.027 (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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -477.392021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.392021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.013672 (E_RNA) where: Base-Base interactions energy: -332.642 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.284 local terms energy: -150.087940 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -475.510946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.113347 (E_RNA) where: Base-Base interactions energy: -333.163 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.001 local terms energy: -146.949321 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 4.602 (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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -445.452474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.452474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.158739 (E_RNA) where: Base-Base interactions energy: -308.457 where: short stacking energy: -125.679 Base-Backbone interact. energy: -0.570 local terms energy: -142.132577 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -448.230132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.230132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.703146 (E_RNA) where: Base-Base interactions energy: -321.114 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.002 local terms energy: -139.587354 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 12.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -431.988101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.988101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.009854 (E_RNA) where: Base-Base interactions energy: -304.958 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.494 local terms energy: -136.557876 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 10.022 (S_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: 342 Temperature: 1.250000 Total energy: -416.392542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.392542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.955469 (E_RNA) where: Base-Base interactions energy: -292.127 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.008 local terms energy: -131.261458 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -407.422501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.422501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.804642 (E_RNA) where: Base-Base interactions energy: -285.568 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.167 local terms energy: -132.068834 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -339.324776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.324776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.058082 (E_RNA) where: Base-Base interactions energy: -226.024 where: short stacking energy: -113.446 Base-Backbone interact. energy: 0.004 local terms energy: -128.038048 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 14.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -480.165883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.165883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.235513 (E_RNA) where: Base-Base interactions energy: -323.916 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.238 local terms energy: -161.081035 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -487.094784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.094784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.072179 (E_RNA) where: Base-Base interactions energy: -330.186 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.159 local terms energy: -161.727077 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -449.956845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.956845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.719406 (E_RNA) where: Base-Base interactions energy: -322.776 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.305 local terms energy: -140.080309 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -469.464336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.464336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646643 (E_RNA) where: Base-Base interactions energy: -326.557 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.000 local terms energy: -149.430905 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 6.182 (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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -460.023848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.023848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848550 (E_RNA) where: Base-Base interactions energy: -320.747 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.390 local terms energy: -143.711642 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -441.649152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.649152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.725104 (E_RNA) where: Base-Base interactions energy: -318.218 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.001 local terms energy: -135.506278 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 12.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -430.395907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.395907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.362907 (E_RNA) where: Base-Base interactions energy: -303.022 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.217 local terms energy: -133.123848 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -420.268771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.268771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.328937 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -129.320 Base-Backbone interact. energy: 0.560 local terms energy: -138.262212 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 9.060 (S_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: 343 Temperature: 1.300000 Total energy: -395.996349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.996349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.291342 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -121.267 Base-Backbone interact. energy: 1.339 local terms energy: -139.384777 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -291.755905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.755905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.151283 (E_RNA) where: Base-Base interactions energy: -217.349 where: short stacking energy: -91.660 Base-Backbone interact. energy: -0.359 local terms energy: -94.442640 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 20.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -489.551011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.551011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.038709 (E_RNA) where: Base-Base interactions energy: -329.634 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.149 local terms energy: -166.256234 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -483.402953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.402953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.089859 (E_RNA) where: Base-Base interactions energy: -326.613 where: short stacking energy: -146.999 Base-Backbone interact. energy: -1.010 local terms energy: -161.466835 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -476.164474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.164474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.780378 (E_RNA) where: Base-Base interactions energy: -333.689 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.001 local terms energy: -148.091005 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 5.616 (S_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: 344 Temperature: 1.050000 Total energy: -469.220112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.220112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.523649 (E_RNA) where: Base-Base interactions energy: -323.235 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.172 local terms energy: -157.117203 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -446.086249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.086249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.069180 (E_RNA) where: Base-Base interactions energy: -311.674 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.416 local terms energy: -147.979256 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 13.983 (S_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: 344 Temperature: 1.150000 Total energy: -437.832491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.832491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380613 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.024 local terms energy: -137.121644 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -444.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.796876 (E_RNA) where: Base-Base interactions energy: -314.891 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.041 local terms energy: -137.355453 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -428.605362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.605362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.599063 (E_RNA) where: Base-Base interactions energy: -309.753 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.015 local terms energy: -128.831669 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -413.929058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.929058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.835035 (E_RNA) where: Base-Base interactions energy: -287.703 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.062 local terms energy: -132.133728 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -328.205974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.689393 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -98.524 Base-Backbone interact. energy: -0.180 local terms energy: -106.938113 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 16.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -501.777779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.777779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.283769 (E_RNA) where: Base-Base interactions energy: -353.267 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.002 local terms energy: -155.014746 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.935 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -489.002415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.002415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.722030 (E_RNA) where: Base-Base interactions energy: -335.144 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.157 local terms energy: -158.420975 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -473.458022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.458022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.051597 (E_RNA) where: Base-Base interactions energy: -329.086 where: short stacking energy: -143.408 Base-Backbone interact. energy: -0.001 local terms energy: -150.965119 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -454.572800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.572800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.341332 (E_RNA) where: Base-Base interactions energy: -322.566 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.157 local terms energy: -143.618143 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 11.769 (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: 345 Temperature: 1.100000 Total energy: -457.056824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.056824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.127690 (E_RNA) where: Base-Base interactions energy: -324.620 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.001 local terms energy: -143.506888 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 11.071 (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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -456.484216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.484216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.428197 (E_RNA) where: Base-Base interactions energy: -311.445 where: short stacking energy: -134.708 Base-Backbone interact. energy: -0.001 local terms energy: -150.982052 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 5.944 (S_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: 345 Temperature: 1.200000 Total energy: -434.516245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.516245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.023422 (E_RNA) where: Base-Base interactions energy: -298.860 where: short stacking energy: -120.568 Base-Backbone interact. energy: 1.384 local terms energy: -143.547464 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -406.463016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.463016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.851677 (E_RNA) where: Base-Base interactions energy: -287.884 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.010 local terms energy: -128.413744 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -380.192254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.192254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.027987 (E_RNA) where: Base-Base interactions energy: -262.740 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.244 local terms energy: -130.043627 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 12.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -321.171768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.171768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.049002 (E_RNA) where: Base-Base interactions energy: -227.381 where: short stacking energy: -103.862 Base-Backbone interact. energy: 0.299 local terms energy: -105.967375 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -488.794023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.794023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113478 (E_RNA) where: Base-Base interactions energy: -339.248 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.574 local terms energy: -155.291032 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -484.784494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.784494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897048 (E_RNA) where: Base-Base interactions energy: -341.665 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.000 local terms energy: -149.232091 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 6.113 (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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -462.250956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.250956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.995977 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.001 local terms energy: -141.156490 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 11.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -469.597641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.597641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.830861 (E_RNA) where: Base-Base interactions energy: -331.009 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.005 local terms energy: -144.817284 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -472.995904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.995904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203270 (E_RNA) where: Base-Base interactions energy: -342.914 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.001 local terms energy: -135.423359 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -435.087387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.087387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.846915 (E_RNA) where: Base-Base interactions energy: -307.088 where: short stacking energy: -132.684 Base-Backbone interact. energy: -0.083 local terms energy: -141.675490 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 13.760 (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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -427.859925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.859925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.040518 (E_RNA) where: Base-Base interactions energy: -300.639 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.013 local terms energy: -133.388405 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -402.494661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.494661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.767529 (E_RNA) where: Base-Base interactions energy: -277.210 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.242 local terms energy: -135.933069 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -358.072341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.072341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.523868 (E_RNA) where: Base-Base interactions energy: -239.495 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.037 local terms energy: -132.992191 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 14.452 (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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -341.245788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.245788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.446795 (E_RNA) where: Base-Base interactions energy: -242.590 where: short stacking energy: -103.385 Base-Backbone interact. energy: -0.583 local terms energy: -110.273721 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 12.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -489.123523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450330 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.002 local terms energy: -149.181539 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -483.805209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.805209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393725 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.592 local terms energy: -157.410994 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 5.589 (S_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: 347 Temperature: 1.000000 Total energy: -461.027931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.027931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.707817 (E_RNA) where: Base-Base interactions energy: -331.046 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.258 local terms energy: -142.404275 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -459.033969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.033969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.650487 (E_RNA) where: Base-Base interactions energy: -320.660 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.001 local terms energy: -144.988994 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -44.088 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -468.911673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.911673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.446228 (E_RNA) where: Base-Base interactions energy: -318.553 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.581 local terms energy: -155.312361 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -441.176304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.176304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.950182 (E_RNA) where: Base-Base interactions energy: -309.417 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.701 local terms energy: -138.062347 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -422.566454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.566454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.625068 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.007 local terms energy: -145.689723 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 12.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -421.209680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.209680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.676951 (E_RNA) where: Base-Base interactions energy: -288.661 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.546 local terms energy: -139.006735 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -344.899944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.899944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.126284 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.280 local terms energy: -107.760800 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -327.707640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.707640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.942340 (E_RNA) where: Base-Base interactions energy: -226.966 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.089 local terms energy: -110.886935 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 10.235 (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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -486.454478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.454478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774187 (E_RNA) where: Base-Base interactions energy: -338.018 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.008 local terms energy: -153.748022 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 5.320 (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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -492.279773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.279773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039570 (E_RNA) where: Base-Base interactions energy: -326.721 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.002 local terms energy: -172.869946 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -472.836567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.836567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.609751 (E_RNA) where: Base-Base interactions energy: -334.570 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.007 local terms energy: -150.032772 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 11.773 (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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -466.966869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.966869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.196640 (E_RNA) where: Base-Base interactions energy: -324.517 where: short stacking energy: -142.506 Base-Backbone interact. energy: -1.476 local terms energy: -148.203804 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.375 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -464.226950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.226950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.800925 (E_RNA) where: Base-Base interactions energy: -321.481 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.602 local terms energy: -147.757201 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -466.163062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.163062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.687594 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.002 local terms energy: -153.566558 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -419.546492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.546492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.844372 (E_RNA) where: Base-Base interactions energy: -289.803 where: short stacking energy: -126.783 Base-Backbone interact. energy: -1.194 local terms energy: -137.847446 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -400.643907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.643907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.698493 (E_RNA) where: Base-Base interactions energy: -270.887 where: short stacking energy: -114.489 Base-Backbone interact. energy: -0.110 local terms energy: -142.701000 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 13.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -348.334205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.334205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.460060 (E_RNA) where: Base-Base interactions energy: -241.424 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.094 local terms energy: -114.941961 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -304.820092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.820092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.050661 (E_RNA) where: Base-Base interactions energy: -207.082 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.692 local terms energy: -118.277432 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 21.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -499.600495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.600495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758769 (E_RNA) where: Base-Base interactions energy: -347.068 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.000 local terms energy: -158.690463 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 6.158 (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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -479.743461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.743461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.258753 (E_RNA) where: Base-Base interactions energy: -335.997 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.006 local terms energy: -155.256545 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 11.515 (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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -469.489302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.489302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.890516 (E_RNA) where: Base-Base interactions energy: -319.738 where: short stacking energy: -123.465 Base-Backbone interact. energy: -0.076 local terms energy: -155.726040 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -463.361794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.361794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.220713 (E_RNA) where: Base-Base interactions energy: -321.693 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.004 local terms energy: -146.524005 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 4.859 (S_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: 349 Temperature: 1.100000 Total energy: -457.237440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.237440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.283435 (E_RNA) where: Base-Base interactions energy: -314.188 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.727 local terms energy: -149.576268 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 7.046 (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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -420.427509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.427509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.896094 (E_RNA) where: Base-Base interactions energy: -297.972 where: short stacking energy: -119.873 Base-Backbone interact. energy: -0.229 local terms energy: -128.877459 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -448.282129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.282129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.246008 (E_RNA) where: Base-Base interactions energy: -315.301 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.233 local terms energy: -137.712470 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 4.964 (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: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -399.034585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.034585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.652208 (E_RNA) where: Base-Base interactions energy: -280.202 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.033 local terms energy: -130.417129 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 11.618 (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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -316.452446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.452446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.494006 (E_RNA) where: Base-Base interactions energy: -220.564 where: short stacking energy: -105.300 Base-Backbone interact. energy: -0.027 local terms energy: -110.902530 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 15.042 (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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -357.365353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.365353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.719692 (E_RNA) where: Base-Base interactions energy: -243.745 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.149 local terms energy: -127.825377 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 14.354 (S_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: 350 Temperature: 0.900000 Total energy: -491.426503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.426503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.228431 (E_RNA) where: Base-Base interactions energy: -336.375 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.000 local terms energy: -159.853251 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 4.802 (S_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: 350 Temperature: 0.950000 Total energy: -469.609610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.609610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.063988 (E_RNA) where: Base-Base interactions energy: -328.537 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.591 local terms energy: -152.935733 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 12.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -471.833353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.972494 (E_RNA) where: Base-Base interactions energy: -329.066 where: short stacking energy: -139.388 Base-Backbone interact. energy: -0.454 local terms energy: -147.451930 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -468.203734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.203734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.136142 (E_RNA) where: Base-Base interactions energy: -319.512 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.413 local terms energy: -154.683004 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -419.166787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.166787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.685052 (E_RNA) where: Base-Base interactions energy: -292.498 where: short stacking energy: -120.169 Base-Backbone interact. energy: 1.065 local terms energy: -134.629448 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -444.614416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.614416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.924280 (E_RNA) where: Base-Base interactions energy: -305.914 where: short stacking energy: -139.199 Base-Backbone interact. energy: 0.637 local terms energy: -145.054087 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 5.310 (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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -398.637434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.637434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.215363 (E_RNA) where: Base-Base interactions energy: -277.920 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.786 local terms energy: -132.509836 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -440.744879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.744879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.651620 (E_RNA) where: Base-Base interactions energy: -312.654 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.001 local terms energy: -134.123792 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -402.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.933008 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -111.790 Base-Backbone interact. energy: 0.138 local terms energy: -127.101639 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -303.437712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.437712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.825721 (E_RNA) where: Base-Base interactions energy: -208.547 where: short stacking energy: -99.945 Base-Backbone interact. energy: -1.181 local terms energy: -109.098052 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 15.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -494.896451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.896451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.121852 (E_RNA) where: Base-Base interactions energy: -340.584 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.003 local terms energy: -160.535569 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -472.063492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.063492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.198565 (E_RNA) where: Base-Base interactions energy: -326.782 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.046 local terms energy: -151.370581 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -471.354571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.354571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.042969 (E_RNA) where: Base-Base interactions energy: -335.615 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.000 local terms energy: -147.427223 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -471.596561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.596561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.540828 (E_RNA) where: Base-Base interactions energy: -328.888 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.586 local terms energy: -149.066359 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -421.192217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.192217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.824184 (E_RNA) where: Base-Base interactions energy: -297.861 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.342 local terms energy: -133.073036 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -461.746155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.390180 (E_RNA) where: Base-Base interactions energy: -321.782 where: short stacking energy: -135.682 Base-Backbone interact. energy: 1.260 local terms energy: -147.868456 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -442.881504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.881504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.900106 (E_RNA) where: Base-Base interactions energy: -328.028 where: short stacking energy: -140.338 Base-Backbone interact. energy: -0.002 local terms energy: -126.870136 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -9.891 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 12.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -422.877905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.877905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.252459 (E_RNA) where: Base-Base interactions energy: -298.448 where: short stacking energy: -133.407 Base-Backbone interact. energy: -0.218 local terms energy: -134.586938 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 10.375 (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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -426.841361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.841361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.855924 (E_RNA) where: Base-Base interactions energy: -292.103 where: short stacking energy: -117.080 Base-Backbone interact. energy: 0.093 local terms energy: -139.846107 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -42.967 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -296.497916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.497916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.779411 (E_RNA) where: Base-Base interactions energy: -208.276 where: short stacking energy: -95.016 Base-Backbone interact. energy: 0.992 local terms energy: -112.495033 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 23.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -498.663682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.663682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965503 (E_RNA) where: Base-Base interactions energy: -348.916 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.042 local terms energy: -156.008048 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -467.270184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.074834 (E_RNA) where: Base-Base interactions energy: -322.220 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.216 local terms energy: -150.638558 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 5.805 (S_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: 352 Temperature: 1.000000 Total energy: -467.989723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.989723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.789552 (E_RNA) where: Base-Base interactions energy: -327.448 where: short stacking energy: -136.135 Base-Backbone interact. energy: 0.311 local terms energy: -146.652158 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 5.800 (S_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: 352 Temperature: 1.050000 Total energy: -445.871713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.871713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.550279 (E_RNA) where: Base-Base interactions energy: -316.972 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.001 local terms energy: -140.577508 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 11.679 (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: 352 Temperature: 1.100000 Total energy: -444.327993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.327993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.818429 (E_RNA) where: Base-Base interactions energy: -305.503 where: short stacking energy: -131.842 Base-Backbone interact. energy: -0.238 local terms energy: -143.077224 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -420.579819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.579819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.337971 (E_RNA) where: Base-Base interactions energy: -283.235 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.243 local terms energy: -144.887158 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -438.414016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.414016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.094678 (E_RNA) where: Base-Base interactions energy: -317.747 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.632 local terms energy: -123.715247 where: bonds (distance) C4'-P energy: -9.862 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -431.660871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.660871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.990782 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.001 local terms energy: -130.367709 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 10.330 (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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -330.146107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.146107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.290713 (E_RNA) where: Base-Base interactions energy: -216.897 where: short stacking energy: -101.489 Base-Backbone interact. energy: -1.444 local terms energy: -122.949692 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -347.122507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.122507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.139479 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -93.693 Base-Backbone interact. energy: -0.935 local terms energy: -128.662016 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 12.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -481.191562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.191562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.632557 (E_RNA) where: Base-Base interactions energy: -337.899 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.166 local terms energy: -150.517675 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -483.977036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.977036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.054738 (E_RNA) where: Base-Base interactions energy: -341.941 where: short stacking energy: -149.459 Base-Backbone interact. energy: 0.478 local terms energy: -148.919205 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -476.277840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.277840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.383356 (E_RNA) where: Base-Base interactions energy: -331.020 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.140 local terms energy: -150.223494 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.072 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: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -452.433693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.433693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.646215 (E_RNA) where: Base-Base interactions energy: -312.033 where: short stacking energy: -128.386 Base-Backbone interact. energy: -0.041 local terms energy: -145.571994 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -443.822919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.822919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.854610 (E_RNA) where: Base-Base interactions energy: -320.976 where: short stacking energy: -137.956 Base-Backbone interact. energy: -0.004 local terms energy: -135.498499 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 12.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -460.114837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.114837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.177331 (E_RNA) where: Base-Base interactions energy: -316.799 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.771 local terms energy: -149.607577 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -422.811165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.811165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.363094 (E_RNA) where: Base-Base interactions energy: -293.528 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.985 local terms energy: -134.850782 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -412.693638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.693638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.273137 (E_RNA) where: Base-Base interactions energy: -290.471 where: short stacking energy: -121.631 Base-Backbone interact. energy: -0.000 local terms energy: -133.802028 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -334.945147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.945147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.976818 (E_RNA) where: Base-Base interactions energy: -240.444 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.541 local terms energy: -102.992202 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -373.400132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.400132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.920171 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -114.635 Base-Backbone interact. energy: -1.240 local terms energy: -116.449922 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 11.520 (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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -486.310699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.288573 (E_RNA) where: Base-Base interactions energy: -333.622 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.008 local terms energy: -161.340811 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -480.755848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.755848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.314323 (E_RNA) where: Base-Base interactions energy: -332.681 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.411 local terms energy: -154.222651 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 6.558 (S_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: 354 Temperature: 1.000000 Total energy: -483.382196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.279836 (E_RNA) where: Base-Base interactions energy: -327.478 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.801220 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -457.672977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.672977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.860907 (E_RNA) where: Base-Base interactions energy: -323.112 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.007 local terms energy: -138.742470 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -459.137126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.137126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.483883 (E_RNA) where: Base-Base interactions energy: -323.389 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.007 local terms energy: -143.087459 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -454.003381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.003381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.493207 (E_RNA) where: Base-Base interactions energy: -321.893 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.009 local terms energy: -144.612907 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -416.777433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.777433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.111250 (E_RNA) where: Base-Base interactions energy: -303.678 where: short stacking energy: -124.939 Base-Backbone interact. energy: -0.005 local terms energy: -124.427751 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 11.334 (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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -408.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.015636 (E_RNA) where: Base-Base interactions energy: -287.799 where: short stacking energy: -126.116 Base-Backbone interact. energy: -0.017 local terms energy: -129.199100 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -372.940291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.940291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.178940 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.136 local terms energy: -129.348119 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -340.680470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.680470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.794054 (E_RNA) where: Base-Base interactions energy: -240.966 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.280 local terms energy: -106.548212 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -489.373530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.373530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.342417 (E_RNA) where: Base-Base interactions energy: -344.548 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.068 local terms energy: -151.334366 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -488.047291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.047291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.880522 (E_RNA) where: Base-Base interactions energy: -336.442 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.443 local terms energy: -156.995066 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -471.466404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.466404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.476384 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.498 local terms energy: -143.985811 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -468.820777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.820777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.345497 (E_RNA) where: Base-Base interactions energy: -320.550 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.002 local terms energy: -153.793698 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -445.892422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.892422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.115970 (E_RNA) where: Base-Base interactions energy: -307.585 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.001 local terms energy: -144.530064 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 6.224 (S_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: 355 Temperature: 1.150000 Total energy: -443.967033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.967033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803983 (E_RNA) where: Base-Base interactions energy: -315.313 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.001 local terms energy: -141.489599 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 12.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -420.928730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.928730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.718529 (E_RNA) where: Base-Base interactions energy: -311.315 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.153 local terms energy: -122.250676 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 12.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -387.600186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.600186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.392694 (E_RNA) where: Base-Base interactions energy: -265.346 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.644 local terms energy: -129.402605 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 7.793 (S_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: 355 Temperature: 1.300000 Total energy: -367.663875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.663875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.783771 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -104.172 Base-Backbone interact. energy: 0.196 local terms energy: -113.287351 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -360.922802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.922802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.417881 (E_RNA) where: Base-Base interactions energy: -246.421 where: short stacking energy: -99.023 Base-Backbone interact. energy: 0.117 local terms energy: -121.113510 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -488.468859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.468859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.811440 (E_RNA) where: Base-Base interactions energy: -343.654 where: short stacking energy: -148.250 Base-Backbone interact. energy: 0.648 local terms energy: -150.805699 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -487.863599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.863599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.568876 (E_RNA) where: Base-Base interactions energy: -333.038 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.165 local terms energy: -160.365738 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -474.604134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.604134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.039792 (E_RNA) where: Base-Base interactions energy: -326.531 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.122 local terms energy: -153.386655 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -472.622259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.622259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.334620 (E_RNA) where: Base-Base interactions energy: -328.983 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.010 local terms energy: -148.341124 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 4.712 (S_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: 356 Temperature: 1.100000 Total energy: -461.912591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.912591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.783128 (E_RNA) where: Base-Base interactions energy: -327.488 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.149 local terms energy: -148.146434 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 13.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -435.586677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.586677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.301705 (E_RNA) where: Base-Base interactions energy: -296.605 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.160 local terms energy: -146.536386 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -422.190185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.190185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.010888 (E_RNA) where: Base-Base interactions energy: -299.483 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.249 local terms energy: -136.278858 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 13.821 (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: 356 Temperature: 1.250000 Total energy: -391.495585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.495585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.909935 (E_RNA) where: Base-Base interactions energy: -274.741 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.041 local terms energy: -126.826978 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -362.058115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.058115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.399864 (E_RNA) where: Base-Base interactions energy: -247.135 where: short stacking energy: -105.508 Base-Backbone interact. energy: 1.814 local terms energy: -127.078956 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 10.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -365.160142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.160142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.319516 (E_RNA) where: Base-Base interactions energy: -254.363 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.285 local terms energy: -118.672028 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -489.852563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.852563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.905746 (E_RNA) where: Base-Base interactions energy: -336.917 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.003 local terms energy: -157.985969 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -485.164688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.164688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.806037 (E_RNA) where: Base-Base interactions energy: -331.886 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.919747 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 5.641 (S_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: 357 Temperature: 1.000000 Total energy: -477.352631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.352631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.050168 (E_RNA) where: Base-Base interactions energy: -333.584 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.014 local terms energy: -150.452612 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 6.698 (S_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: -474.344923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.344923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.561166 (E_RNA) where: Base-Base interactions energy: -328.219 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.010 local terms energy: -152.332020 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 6.216 (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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -455.278597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.278597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.147145 (E_RNA) where: Base-Base interactions energy: -320.600 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.313 local terms energy: -147.235013 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -444.303160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.303160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.148901 (E_RNA) where: Base-Base interactions energy: -308.489 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.001 local terms energy: -147.658285 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 11.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -407.350240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.350240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973282 (E_RNA) where: Base-Base interactions energy: -274.771 where: short stacking energy: -125.177 Base-Backbone interact. energy: -1.296 local terms energy: -141.906055 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 10.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -390.625503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.522840 (E_RNA) where: Base-Base interactions energy: -274.154 where: short stacking energy: -122.700 Base-Backbone interact. energy: 0.276 local terms energy: -122.645201 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -34.548 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -298.906464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.906464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.591499 (E_RNA) where: Base-Base interactions energy: -204.337 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.637 local terms energy: -108.617029 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 14.685 (S_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: 357 Temperature: 1.350000 Total energy: -321.163079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.163079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.588996 (E_RNA) where: Base-Base interactions energy: -214.324 where: short stacking energy: -95.255 Base-Backbone interact. energy: -0.245 local terms energy: -115.019823 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -493.162962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.162962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.296266 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.002 local terms energy: -161.972001 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -493.147365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.878015 (E_RNA) where: Base-Base interactions energy: -334.762 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.006 local terms energy: -164.110502 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -480.356938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.356938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.697466 (E_RNA) where: Base-Base interactions energy: -323.953 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.003 local terms energy: -163.740949 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -453.227340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.227340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.286407 (E_RNA) where: Base-Base interactions energy: -311.515 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.165 local terms energy: -147.606434 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -45.383 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -463.924519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.924519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.971014 (E_RNA) where: Base-Base interactions energy: -323.873 where: short stacking energy: -143.666 Base-Backbone interact. energy: 0.344 local terms energy: -153.442123 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 13.046 (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: 358 Temperature: 1.150000 Total energy: -460.568686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.568686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.227414 (E_RNA) where: Base-Base interactions energy: -316.947 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.000 local terms energy: -155.280207 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 11.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -424.984794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.984794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.649369 (E_RNA) where: Base-Base interactions energy: -305.969 where: short stacking energy: -128.897 Base-Backbone interact. energy: -0.063 local terms energy: -128.617369 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 9.665 (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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -391.333094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.333094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.839052 (E_RNA) where: Base-Base interactions energy: -268.050 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.635 local terms energy: -134.659538 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -311.769597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.769597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.653212 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -94.175 Base-Backbone interact. energy: -1.118 local terms energy: -116.272563 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -280.730208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.730208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.833823 (E_RNA) where: Base-Base interactions energy: -188.112 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.176 local terms energy: -109.545239 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 17.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -496.085588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.085588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248885 (E_RNA) where: Base-Base interactions energy: -337.813 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.001 local terms energy: -163.434483 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -482.661221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.661221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.552900 (E_RNA) where: Base-Base interactions energy: -322.353 where: short stacking energy: -140.733 Base-Backbone interact. energy: -0.020 local terms energy: -166.180385 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 5.892 (S_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: 359 Temperature: 1.000000 Total energy: -486.124381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103026 (E_RNA) where: Base-Base interactions energy: -333.396 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.004 local terms energy: -157.703809 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -46.845 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -457.417789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.417789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.756294 (E_RNA) where: Base-Base interactions energy: -323.481 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.072 local terms energy: -145.204005 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 11.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -437.484253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.484253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.419952 (E_RNA) where: Base-Base interactions energy: -305.948 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.001 local terms energy: -138.470432 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -437.048357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.048357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.748075 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.313 local terms energy: -129.452567 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -428.319373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.319373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.635478 (E_RNA) where: Base-Base interactions energy: -303.882 where: short stacking energy: -127.229 Base-Backbone interact. energy: -0.034 local terms energy: -135.719916 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -367.005491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.005491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.857159 (E_RNA) where: Base-Base interactions energy: -248.378 where: short stacking energy: -108.112 Base-Backbone interact. energy: -0.668 local terms energy: -132.533963 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 13.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -326.362290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.362290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.153168 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -96.720 Base-Backbone interact. energy: 0.023 local terms energy: -115.073507 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 10.791 (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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -299.988367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.988367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.045139 (E_RNA) where: Base-Base interactions energy: -203.311 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.587 local terms energy: -112.146956 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 16.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -498.356795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.356795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.608831 (E_RNA) where: Base-Base interactions energy: -338.383 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.005 local terms energy: -166.221108 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 6.252 (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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -489.956002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.956002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.704031 (E_RNA) where: Base-Base interactions energy: -336.250 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.295 local terms energy: -159.158789 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 5.748 (S_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: 360 Temperature: 1.000000 Total energy: -476.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.222348 (E_RNA) where: Base-Base interactions energy: -335.396 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.001 local terms energy: -146.825461 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -46.959 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: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -471.688569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.688569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.312599 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.122 local terms energy: -153.349311 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -437.137060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.137060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.915342 (E_RNA) where: Base-Base interactions energy: -313.194 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.006 local terms energy: -133.715127 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -431.782893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.782893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.062318 (E_RNA) where: Base-Base interactions energy: -299.979 where: short stacking energy: -129.640 Base-Backbone interact. energy: -0.630 local terms energy: -140.452340 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -397.614755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.614755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.030066 (E_RNA) where: Base-Base interactions energy: -283.743 where: short stacking energy: -123.472 Base-Backbone interact. energy: -0.256 local terms energy: -125.031714 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -425.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.476832 (E_RNA) where: Base-Base interactions energy: -307.207 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.002 local terms energy: -131.268074 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 13.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -345.183099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.183099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400950 (E_RNA) where: Base-Base interactions energy: -246.516 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.350 local terms energy: -108.535298 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -392.940349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.940349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.690296 (E_RNA) where: Base-Base interactions energy: -281.963 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.392 local terms energy: -116.335173 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -498.652956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.652956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.995667 (E_RNA) where: Base-Base interactions energy: -337.130 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.740 local terms energy: -166.126566 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -481.152568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.905166 (E_RNA) where: Base-Base interactions energy: -338.617 where: short stacking energy: -137.580 Base-Backbone interact. energy: -0.010 local terms energy: -147.278130 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 4.753 (S_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: 361 Temperature: 1.000000 Total energy: -473.445174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.445174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.148455 (E_RNA) where: Base-Base interactions energy: -327.881 where: short stacking energy: -139.901 Base-Backbone interact. energy: -1.418 local terms energy: -150.644573 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -459.927113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.927113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.875919 (E_RNA) where: Base-Base interactions energy: -313.398 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.170 local terms energy: -156.307443 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -452.771597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.771597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.983453 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -142.711 Base-Backbone interact. energy: 1.665 local terms energy: -142.639250 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 12.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -461.739281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.739281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.508668 (E_RNA) where: Base-Base interactions energy: -316.079 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.000 local terms energy: -151.429595 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -390.120046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.120046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.447083 (E_RNA) where: Base-Base interactions energy: -276.835 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.683 local terms energy: -124.929278 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 11.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -429.553180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.553180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.194905 (E_RNA) where: Base-Base interactions energy: -316.227 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.523 local terms energy: -124.997107 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -327.443969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.443969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.305990 (E_RNA) where: Base-Base interactions energy: -231.544 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.724 local terms energy: -111.037590 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 15.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -393.474323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.474323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.547969 (E_RNA) where: Base-Base interactions energy: -267.324 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.609 local terms energy: -132.287447 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -489.893726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.893726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.519953 (E_RNA) where: Base-Base interactions energy: -334.026 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.027 local terms energy: -160.466741 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -479.489411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.489411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.525774 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.698 local terms energy: -153.083345 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -472.088791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.088791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.958278 (E_RNA) where: Base-Base interactions energy: -329.237 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.001 local terms energy: -147.720581 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -47.798 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -467.032009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.032009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.580882 (E_RNA) where: Base-Base interactions energy: -322.031 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.123 local terms energy: -150.426110 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 5.549 (S_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: 362 Temperature: 1.100000 Total energy: -468.429911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.429911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.441900 (E_RNA) where: Base-Base interactions energy: -315.845 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.000 local terms energy: -156.596640 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -460.516654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.516654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.745665 (E_RNA) where: Base-Base interactions energy: -330.219 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.078 local terms energy: -141.448689 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -420.864933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.864933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.591850 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.596 local terms energy: -142.995789 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -366.507063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.507063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.476151 (E_RNA) where: Base-Base interactions energy: -254.374 where: short stacking energy: -106.703 Base-Backbone interact. energy: 0.418 local terms energy: -129.372566 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 13.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -421.642383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.642383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.429680 (E_RNA) where: Base-Base interactions energy: -299.506 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.001 local terms energy: -128.060064 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -285.302457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.302457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.245834 (E_RNA) where: Base-Base interactions energy: -188.876 where: short stacking energy: -81.167 Base-Backbone interact. energy: 0.032 local terms energy: -111.476064 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 14.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -487.062369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.062369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.102953 (E_RNA) where: Base-Base interactions energy: -337.662 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.148 local terms energy: -154.293125 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -483.512064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.512064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.374012 (E_RNA) where: Base-Base interactions energy: -332.283 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.005 local terms energy: -157.085637 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -479.287675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.546544 (E_RNA) where: Base-Base interactions energy: -331.090 where: short stacking energy: -136.910 Base-Backbone interact. energy: -0.003 local terms energy: -153.453673 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -465.898567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.898567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.861257 (E_RNA) where: Base-Base interactions energy: -324.543 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.076 local terms energy: -147.242462 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -456.555688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.555688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.667913 (E_RNA) where: Base-Base interactions energy: -309.866 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.789 local terms energy: -152.012659 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 6.112 (S_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: 363 Temperature: 1.150000 Total energy: -432.875451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.875451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.409844 (E_RNA) where: Base-Base interactions energy: -311.142 where: short stacking energy: -129.917 Base-Backbone interact. energy: -0.025 local terms energy: -132.242389 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 10.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -431.971489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.971489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.320867 (E_RNA) where: Base-Base interactions energy: -311.419 where: short stacking energy: -136.219 Base-Backbone interact. energy: 0.115 local terms energy: -131.016621 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 10.349 (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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -409.160074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.160074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.808499 (E_RNA) where: Base-Base interactions energy: -290.043 where: short stacking energy: -122.807 Base-Backbone interact. energy: 0.340 local terms energy: -127.105445 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 7.648 (S_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: -365.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.601404 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -109.228 Base-Backbone interact. energy: 0.192 local terms energy: -115.549015 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -339.838822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.838822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.921109 (E_RNA) where: Base-Base interactions energy: -238.642 where: short stacking energy: -108.442 Base-Backbone interact. energy: 1.695 local terms energy: -114.515576 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 10.082 (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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -488.726513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.653509 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -139.816 Base-Backbone interact. energy: -0.001 local terms energy: -154.747329 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -486.122365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.122365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.666056 (E_RNA) where: Base-Base interactions energy: -344.483 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.289 local terms energy: -146.893423 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -490.287306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.287306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.675063 (E_RNA) where: Base-Base interactions energy: -337.724 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.122 local terms energy: -158.829175 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -463.782553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.782553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.037245 (E_RNA) where: Base-Base interactions energy: -320.743 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.631 local terms energy: -149.663684 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -449.683970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.683970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962224 (E_RNA) where: Base-Base interactions energy: -318.256 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.058 local terms energy: -145.824531 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 12.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -449.583132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.583132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.719550 (E_RNA) where: Base-Base interactions energy: -306.835 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.030 local terms energy: -147.854325 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -419.261501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.261501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.889832 (E_RNA) where: Base-Base interactions energy: -287.952 where: short stacking energy: -114.722 Base-Backbone interact. energy: -0.228 local terms energy: -136.709900 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -417.227701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.227701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.627303 (E_RNA) where: Base-Base interactions energy: -302.101 where: short stacking energy: -136.552 Base-Backbone interact. energy: 0.568 local terms energy: -127.094851 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -331.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.742921 (E_RNA) where: Base-Base interactions energy: -227.440 where: short stacking energy: -104.204 Base-Backbone interact. energy: -0.911 local terms energy: -118.753597 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 12.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -368.864838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.864838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.421759 (E_RNA) where: Base-Base interactions energy: -259.420 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.407 local terms energy: -118.595252 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -501.720796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.720796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.984819 (E_RNA) where: Base-Base interactions energy: -348.084 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.000 local terms energy: -159.900569 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -484.056770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.056770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.224547 (E_RNA) where: Base-Base interactions energy: -332.098 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.438 local terms energy: -157.663628 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -457.242294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.242294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.447011 (E_RNA) where: Base-Base interactions energy: -315.041 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.352 local terms energy: -147.820651 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -457.131325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.131325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.703267 (E_RNA) where: Base-Base interactions energy: -320.437 where: short stacking energy: -137.867 Base-Backbone interact. energy: -1.212 local terms energy: -150.738801 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 14.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -463.501572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.501572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.397652 (E_RNA) where: Base-Base interactions energy: -320.971 where: short stacking energy: -139.210 Base-Backbone interact. energy: -0.005 local terms energy: -147.421887 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -456.027393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.027393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.319099 (E_RNA) where: Base-Base interactions energy: -325.294 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.006 local terms energy: -136.018240 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -446.267507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.267507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.358956 (E_RNA) where: Base-Base interactions energy: -307.039 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.289 local terms energy: -145.031097 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -425.972142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.972142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.714910 (E_RNA) where: Base-Base interactions energy: -307.763 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.775 local terms energy: -129.176751 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -375.731913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.731913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.085167 (E_RNA) where: Base-Base interactions energy: -274.978 where: short stacking energy: -110.243 Base-Backbone interact. energy: 2.213 local terms energy: -115.320272 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 12.353 (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: 365 Temperature: 1.350000 Total energy: -303.812536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.812536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.606234 (E_RNA) where: Base-Base interactions energy: -214.824 where: short stacking energy: -106.720 Base-Backbone interact. energy: 0.362 local terms energy: -107.362164 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 12.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -482.654296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.654296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.157375 (E_RNA) where: Base-Base interactions energy: -332.803 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.293 local terms energy: -154.061526 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -500.995998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.995998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.502281 (E_RNA) where: Base-Base interactions energy: -341.261 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.041 local terms energy: -165.199497 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -465.980951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.980951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.894908 (E_RNA) where: Base-Base interactions energy: -323.191 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.042 local terms energy: -155.661908 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 12.914 (S_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: 366 Temperature: 1.050000 Total energy: -459.533684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.533684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114367 (E_RNA) where: Base-Base interactions energy: -320.375 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.685 local terms energy: -145.388773 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -454.060491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.060491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.566422 (E_RNA) where: Base-Base interactions energy: -316.690 where: short stacking energy: -145.939 Base-Backbone interact. energy: 1.023 local terms energy: -143.899334 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -452.101223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.101223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.435865 (E_RNA) where: Base-Base interactions energy: -315.392 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.001 local terms energy: -142.043219 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 5.335 (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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -443.562992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.562992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.833010 (E_RNA) where: Base-Base interactions energy: -312.535 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.592 local terms energy: -136.705936 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 6.270 (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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -402.470937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.470937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.543050 (E_RNA) where: Base-Base interactions energy: -273.956 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.289 local terms energy: -140.298212 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 12.072 (S_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: 366 Temperature: 1.300000 Total energy: -350.500726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.500726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.676810 (E_RNA) where: Base-Base interactions energy: -242.254 where: short stacking energy: -110.862 Base-Backbone interact. energy: -1.029 local terms energy: -117.393364 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -290.668911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.668911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.876928 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -82.068 Base-Backbone interact. energy: -1.593 local terms energy: -114.579092 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -492.623019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.454883 (E_RNA) where: Base-Base interactions energy: -336.395 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.383 local terms energy: -161.676209 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 5.832 (S_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: 367 Temperature: 0.950000 Total energy: -474.917133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.917133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730602 (E_RNA) where: Base-Base interactions energy: -335.846 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.749 local terms energy: -151.135388 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 12.813 (S_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: 367 Temperature: 1.000000 Total energy: -483.160135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.160135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.872806 (E_RNA) where: Base-Base interactions energy: -337.512 where: short stacking energy: -139.581 Base-Backbone interact. energy: -0.000 local terms energy: -152.360887 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 6.713 (S_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: 367 Temperature: 1.050000 Total energy: -465.720047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.720047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996565 (E_RNA) where: Base-Base interactions energy: -320.393 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.883 local terms energy: -148.721044 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -457.712953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.712953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.789780 (E_RNA) where: Base-Base interactions energy: -318.074 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.287 local terms energy: -145.429158 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 6.077 (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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -463.533563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.533563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.710929 (E_RNA) where: Base-Base interactions energy: -314.515 where: short stacking energy: -131.544 Base-Backbone interact. energy: -0.406 local terms energy: -156.790585 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 8.177 (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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -441.362132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.362132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.587056 (E_RNA) where: Base-Base interactions energy: -315.194 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.004 local terms energy: -132.388662 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -392.849206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.849206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.278496 (E_RNA) where: Base-Base interactions energy: -269.784 where: short stacking energy: -105.791 Base-Backbone interact. energy: -0.412 local terms energy: -134.082115 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 11.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -361.892807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.892807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.960906 (E_RNA) where: Base-Base interactions energy: -250.961 where: short stacking energy: -104.137 Base-Backbone interact. energy: -1.589 local terms energy: -121.411404 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 12.068 (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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -286.637275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.637275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.771625 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -84.397 Base-Backbone interact. energy: 0.688 local terms energy: -105.036083 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -492.357459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.357459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.906477 (E_RNA) where: Base-Base interactions energy: -339.559 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.027 local terms energy: -158.320872 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 5.549 (S_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: -479.973532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.973532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.317275 (E_RNA) where: Base-Base interactions energy: -338.561 where: short stacking energy: -141.002 Base-Backbone interact. energy: 0.091 local terms energy: -153.074394 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -476.679828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.679828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.039310 (E_RNA) where: Base-Base interactions energy: -334.094 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.002 local terms energy: -149.691586 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -436.508411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.508411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.917641 (E_RNA) where: Base-Base interactions energy: -304.828 where: short stacking energy: -131.950 Base-Backbone interact. energy: -0.635 local terms energy: -135.454404 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 4.409 (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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -450.924548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.924548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.070149 (E_RNA) where: Base-Base interactions energy: -320.424 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.001 local terms energy: -134.645410 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -450.212271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.212271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.727119 (E_RNA) where: Base-Base interactions energy: -318.851 where: short stacking energy: -136.279 Base-Backbone interact. energy: -0.609 local terms energy: -138.266993 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -403.425135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.425135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.719040 (E_RNA) where: Base-Base interactions energy: -284.731 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.686 local terms energy: -133.077763 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 14.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -420.301904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.301904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.919460 (E_RNA) where: Base-Base interactions energy: -291.795 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.601 local terms energy: -135.522870 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 7.618 (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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -353.975933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.975933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.018879 (E_RNA) where: Base-Base interactions energy: -242.562 where: short stacking energy: -100.215 Base-Backbone interact. energy: -0.344 local terms energy: -127.113377 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 16.043 (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: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -303.946546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.946546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.289075 (E_RNA) where: Base-Base interactions energy: -204.878 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.385 local terms energy: -114.025363 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 15.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -482.397018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.397018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101272 (E_RNA) where: Base-Base interactions energy: -338.781 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.001 local terms energy: -149.319510 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 5.704 (S_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: 369 Temperature: 0.950000 Total energy: -487.094945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.094945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.634307 (E_RNA) where: Base-Base interactions energy: -333.805 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.043 local terms energy: -158.786337 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -468.752892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.752892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.935523 (E_RNA) where: Base-Base interactions energy: -328.904 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.280 local terms energy: -152.633113 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 12.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -461.797155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.248008 (E_RNA) where: Base-Base interactions energy: -319.646 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.895 local terms energy: -148.170551 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -405.197106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.197106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.414647 (E_RNA) where: Base-Base interactions energy: -282.176 where: short stacking energy: -121.236 Base-Backbone interact. energy: -0.365 local terms energy: -132.873239 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -432.326903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.326903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.805616 (E_RNA) where: Base-Base interactions energy: -299.678 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.003 local terms energy: -145.256472 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -453.703891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.703891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.593229 (E_RNA) where: Base-Base interactions energy: -312.644 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.158 local terms energy: -147.791095 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 6.889 (S_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: 369 Temperature: 1.250000 Total energy: -401.517931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.517931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.482157 (E_RNA) where: Base-Base interactions energy: -281.152 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.343 local terms energy: -130.987269 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 10.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -336.623633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.623633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.044757 (E_RNA) where: Base-Base interactions energy: -234.593 where: short stacking energy: -104.098 Base-Backbone interact. energy: -0.518 local terms energy: -113.933687 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 12.421 (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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -312.085888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.085888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.533200 (E_RNA) where: Base-Base interactions energy: -228.955 where: short stacking energy: -103.234 Base-Backbone interact. energy: 0.128 local terms energy: -107.706095 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 24.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -495.588463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.588463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.112495 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.633 local terms energy: -168.645953 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -468.742153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.742153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.629030 (E_RNA) where: Base-Base interactions energy: -324.658 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.001 local terms energy: -148.970358 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 4.887 (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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -479.720615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.042063 (E_RNA) where: Base-Base interactions energy: -333.493 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.000 local terms energy: -152.548528 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 6.321 (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: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -469.132242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.132242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.487049 (E_RNA) where: Base-Base interactions energy: -331.883 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.384 local terms energy: -150.220369 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 13.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -431.963141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.963141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.420105 (E_RNA) where: Base-Base interactions energy: -294.282 where: short stacking energy: -131.639 Base-Backbone interact. energy: -0.013 local terms energy: -148.124455 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 10.457 (S_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: 370 Temperature: 1.150000 Total energy: -399.383994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.383994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.614285 (E_RNA) where: Base-Base interactions energy: -271.590 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.577 local terms energy: -136.447384 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -443.671559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.671559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.949415 (E_RNA) where: Base-Base interactions energy: -301.165 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.024 local terms energy: -148.377417 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -417.997327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.997327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.574042 (E_RNA) where: Base-Base interactions energy: -294.374 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.003 local terms energy: -131.889666 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -369.059128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.059128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.581259 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.748 local terms energy: -125.620306 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -289.813854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.813854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.444800 (E_RNA) where: Base-Base interactions energy: -195.843 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.270 local terms energy: -110.331568 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 16.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -502.804372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.676242 (E_RNA) where: Base-Base interactions energy: -355.744 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.008 local terms energy: -153.924520 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -479.979681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.979681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874868 (E_RNA) where: Base-Base interactions energy: -328.748 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.217 local terms energy: -156.910349 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -46.360 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -477.321533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.321533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095397 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.593 local terms energy: -159.374906 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 6.774 (S_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: 371 Temperature: 1.050000 Total energy: -438.646975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.646975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.819798 (E_RNA) where: Base-Base interactions energy: -297.760 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.054 local terms energy: -151.005751 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 10.173 (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: 371 Temperature: 1.100000 Total energy: -443.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.236625 (E_RNA) where: Base-Base interactions energy: -319.389 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.307 local terms energy: -135.541453 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 11.798 (S_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: 371 Temperature: 1.150000 Total energy: -458.657277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.657277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.875216 (E_RNA) where: Base-Base interactions energy: -318.401 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.001 local terms energy: -145.473817 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 5.218 (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: 371 Temperature: 1.200000 Total energy: -380.837017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.837017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.328891 (E_RNA) where: Base-Base interactions energy: -273.690 where: short stacking energy: -117.053 Base-Backbone interact. energy: -1.222 local terms energy: -119.416647 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -425.064359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.064359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.556981 (E_RNA) where: Base-Base interactions energy: -290.223 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.003 local terms energy: -141.330762 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -370.841875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.841875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.643027 (E_RNA) where: Base-Base interactions energy: -249.587 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.213 local terms energy: -125.843623 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -279.936262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.936262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.674638 (E_RNA) where: Base-Base interactions energy: -175.619 where: short stacking energy: -79.796 Base-Backbone interact. energy: -0.343 local terms energy: -122.768134 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 15.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -489.189490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.189490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995894 (E_RNA) where: Base-Base interactions energy: -332.361 where: short stacking energy: -136.924 Base-Backbone interact. energy: 0.192 local terms energy: -162.827436 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -489.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.999552 (E_RNA) where: Base-Base interactions energy: -335.635 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.930 local terms energy: -159.746600 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -488.212116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.212116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.398835 (E_RNA) where: Base-Base interactions energy: -340.109 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.005 local terms energy: -153.285422 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 5.187 (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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -453.852812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.852812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737326 (E_RNA) where: Base-Base interactions energy: -316.723 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.066 local terms energy: -146.948857 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -460.749220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.749220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.771025 (E_RNA) where: Base-Base interactions energy: -324.774 where: short stacking energy: -136.735 Base-Backbone interact. energy: -0.176 local terms energy: -141.820965 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -448.353083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.353083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.261930 (E_RNA) where: Base-Base interactions energy: -322.488 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.051 local terms energy: -139.510020 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 12.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -445.318840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.318840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.722896 (E_RNA) where: Base-Base interactions energy: -307.734 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.000 local terms energy: -141.119631 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -388.720346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.720346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.646523 (E_RNA) where: Base-Base interactions energy: -271.459 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.278 local terms energy: -128.624571 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -406.463994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.463994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.129098 (E_RNA) where: Base-Base interactions energy: -285.396 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.013 local terms energy: -126.720180 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -47.885 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -284.025125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.025125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.117583 (E_RNA) where: Base-Base interactions energy: -201.675 where: short stacking energy: -97.829 Base-Backbone interact. energy: 0.878 local terms energy: -99.606213 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 16.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -490.066591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.066591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.216478 (E_RNA) where: Base-Base interactions energy: -339.054 where: short stacking energy: -143.037 Base-Backbone interact. energy: 0.473 local terms energy: -157.635463 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 6.150 (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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -494.141576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.141576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464879 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.584 local terms energy: -164.684153 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -478.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491271 (E_RNA) where: Base-Base interactions energy: -326.785 where: short stacking energy: -141.393 Base-Backbone interact. energy: -0.753 local terms energy: -156.953711 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -436.169566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.248274 (E_RNA) where: Base-Base interactions energy: -309.267 where: short stacking energy: -129.622 Base-Backbone interact. energy: 0.427 local terms energy: -135.408048 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 8.079 (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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -478.152476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.152476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.149561 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.011 local terms energy: -147.339288 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -457.170652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.170652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.851592 (E_RNA) where: Base-Base interactions energy: -310.901 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.006 local terms energy: -151.944787 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 5.681 (S_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: 373 Temperature: 1.200000 Total energy: -428.416386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.416386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.575528 (E_RNA) where: Base-Base interactions energy: -303.821 where: short stacking energy: -137.513 Base-Backbone interact. energy: -0.284 local terms energy: -135.793579 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 11.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -423.759285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.759285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.477877 (E_RNA) where: Base-Base interactions energy: -296.643 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.005 local terms energy: -132.829986 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 5.719 (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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -377.849146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.849146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.281808 (E_RNA) where: Base-Base interactions energy: -261.256 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.091 local terms energy: -129.094241 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -294.833940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.833940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.183518 (E_RNA) where: Base-Base interactions energy: -201.054 where: short stacking energy: -92.434 Base-Backbone interact. energy: -0.597 local terms energy: -109.533018 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -489.324014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.324014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263713 (E_RNA) where: Base-Base interactions energy: -339.280 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.287 local terms energy: -157.395967 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -476.289091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.289091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.816435 (E_RNA) where: Base-Base interactions energy: -326.787 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.128 local terms energy: -154.901686 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -480.120102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.120102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.365684 (E_RNA) where: Base-Base interactions energy: -324.970 where: short stacking energy: -140.345 Base-Backbone interact. energy: -0.486 local terms energy: -158.909410 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -439.172814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.172814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.732433 (E_RNA) where: Base-Base interactions energy: -319.691 where: short stacking energy: -137.356 Base-Backbone interact. energy: -1.002 local terms energy: -129.039658 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -466.994949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.994949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.346261 (E_RNA) where: Base-Base interactions energy: -329.557 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.009 local terms energy: -143.780396 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -455.529375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.529375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.786695 (E_RNA) where: Base-Base interactions energy: -315.874 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.003 local terms energy: -145.910173 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -426.602856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.602856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.938131 (E_RNA) where: Base-Base interactions energy: -306.810 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.365 local terms energy: -129.588843 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -427.102913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.102913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.437651 (E_RNA) where: Base-Base interactions energy: -306.533 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.281 local terms energy: -125.623663 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 5.335 (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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -374.011293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.011293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.465223 (E_RNA) where: Base-Base interactions energy: -256.839 where: short stacking energy: -114.624 Base-Backbone interact. energy: 0.149 local terms energy: -127.774489 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -283.488221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.488221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.977685 (E_RNA) where: Base-Base interactions energy: -195.922 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.517 local terms energy: -96.538377 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -486.263685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.263685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.865790 (E_RNA) where: Base-Base interactions energy: -339.553 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.011 local terms energy: -154.302166 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -476.025192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.025192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193366 (E_RNA) where: Base-Base interactions energy: -319.418 where: short stacking energy: -148.561 Base-Backbone interact. energy: 0.751 local terms energy: -162.526752 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -480.920435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.920435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.497592 (E_RNA) where: Base-Base interactions energy: -333.895 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.003 local terms energy: -153.599568 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -453.236055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.126266 (E_RNA) where: Base-Base interactions energy: -325.441 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.990 local terms energy: -139.695071 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 12.890 (S_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: 375 Temperature: 1.100000 Total energy: -460.533033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.533033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.891222 (E_RNA) where: Base-Base interactions energy: -318.839 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.041 local terms energy: -147.011034 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -443.919295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.919295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.252430 (E_RNA) where: Base-Base interactions energy: -315.017 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.543 local terms energy: -140.430100 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 11.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -438.401357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.401357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.587491 (E_RNA) where: Base-Base interactions energy: -312.094 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.000 local terms energy: -131.493586 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -396.750065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.750065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.227557 (E_RNA) where: Base-Base interactions energy: -282.753 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.640 local terms energy: -120.834780 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 7.477 (S_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: 375 Temperature: 1.300000 Total energy: -414.246132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.246132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.156025 (E_RNA) where: Base-Base interactions energy: -279.204 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.001 local terms energy: -139.951145 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -295.907589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.907589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.908772 (E_RNA) where: Base-Base interactions energy: -208.200 where: short stacking energy: -93.873 Base-Backbone interact. energy: 0.535 local terms energy: -104.383843 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 15.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -485.571780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.571780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.671184 (E_RNA) where: Base-Base interactions energy: -339.439 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.001 local terms energy: -152.231152 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -481.763000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.121270 (E_RNA) where: Base-Base interactions energy: -329.674 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.626 local terms energy: -156.821696 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -482.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.841645 (E_RNA) where: Base-Base interactions energy: -334.392 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.002 local terms energy: -154.447233 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -45.609 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -448.795525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.795525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.865397 (E_RNA) where: Base-Base interactions energy: -314.138 where: short stacking energy: -129.658 Base-Backbone interact. energy: -1.083 local terms energy: -145.644530 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 12.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -449.096228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.096228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.420249 (E_RNA) where: Base-Base interactions energy: -312.153 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.001 local terms energy: -147.266518 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -436.588816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.588816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.444058 (E_RNA) where: Base-Base interactions energy: -307.795 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.413 local terms energy: -134.236295 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -439.157680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.157680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.666812 (E_RNA) where: Base-Base interactions energy: -303.945 where: short stacking energy: -134.887 Base-Backbone interact. energy: -0.003 local terms energy: -140.719131 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -409.234858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.234858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.151762 (E_RNA) where: Base-Base interactions energy: -279.512 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.037 local terms energy: -133.603253 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -411.486566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.486566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.767431 (E_RNA) where: Base-Base interactions energy: -283.430 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.002 local terms energy: -134.334764 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -335.398203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.398203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.667999 (E_RNA) where: Base-Base interactions energy: -241.027 where: short stacking energy: -114.403 Base-Backbone interact. energy: 1.455 local terms energy: -113.096158 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -31.264 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -485.078668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.078668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169869 (E_RNA) where: Base-Base interactions energy: -334.184 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.124 local terms energy: -155.861561 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -489.091181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.091181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.321713 (E_RNA) where: Base-Base interactions energy: -336.877 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.002 local terms energy: -158.443146 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 6.231 (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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -473.844789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.493274 (E_RNA) where: Base-Base interactions energy: -327.356 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.331 local terms energy: -151.805932 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -451.879871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.879871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.545869 (E_RNA) where: Base-Base interactions energy: -322.402 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.001 local terms energy: -143.170364 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 12.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -457.372320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.372320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.088922 (E_RNA) where: Base-Base interactions energy: -316.762 where: short stacking energy: -134.747 Base-Backbone interact. energy: -0.000 local terms energy: -151.421284 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -424.859478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.859478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.045249 (E_RNA) where: Base-Base interactions energy: -311.243 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.121 local terms energy: -122.516163 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -435.045060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.045060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.327936 (E_RNA) where: Base-Base interactions energy: -308.212 where: short stacking energy: -129.181 Base-Backbone interact. energy: -0.011 local terms energy: -131.104981 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -388.050849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.050849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.508749 (E_RNA) where: Base-Base interactions energy: -278.944 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.001 local terms energy: -116.563460 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.722 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -430.587103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.587103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.015369 (E_RNA) where: Base-Base interactions energy: -297.893 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.740 local terms energy: -138.382552 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -373.861944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.861944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.243926 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.043 local terms energy: -121.674225 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -490.604115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.569531 (E_RNA) where: Base-Base interactions energy: -342.260 where: short stacking energy: -141.362 Base-Backbone interact. energy: 3.220 local terms energy: -157.529007 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -477.562882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.562882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.801262 (E_RNA) where: Base-Base interactions energy: -333.615 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.176 local terms energy: -149.009789 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -455.284342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.284342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.322530 (E_RNA) where: Base-Base interactions energy: -321.199 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.413 local terms energy: -144.709933 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 11.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -465.513661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.513661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.825134 (E_RNA) where: Base-Base interactions energy: -320.389 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.012 local terms energy: -150.424008 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -449.150240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.150240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.902224 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.003 local terms energy: -146.767227 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -445.771818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.771818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.320711 (E_RNA) where: Base-Base interactions energy: -313.094 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.002 local terms energy: -145.224760 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -439.689937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.689937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.328480 (E_RNA) where: Base-Base interactions energy: -304.517 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.158 local terms energy: -138.653414 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. 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: -390.327601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.327601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.145146 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.212 local terms energy: -129.487839 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 13.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -402.682151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.682151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.077623 (E_RNA) where: Base-Base interactions energy: -282.970 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.311 local terms energy: -125.797032 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -322.236159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.236159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.004333 (E_RNA) where: Base-Base interactions energy: -221.524 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.084 local terms energy: -117.392711 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 15.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -492.733849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.733849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.537801 (E_RNA) where: Base-Base interactions energy: -343.534 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.002 local terms energy: -155.001542 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 5.804 (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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -488.256043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.256043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.377231 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.001 local terms energy: -165.742767 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -446.785260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.785260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.015862 (E_RNA) where: Base-Base interactions energy: -317.405 where: short stacking energy: -128.936 Base-Backbone interact. energy: 0.033 local terms energy: -141.643102 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -460.605327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.605327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001763 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -132.785 Base-Backbone interact. energy: 0.295 local terms energy: -143.847209 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -44.845 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -456.970230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.970230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.842504 (E_RNA) where: Base-Base interactions energy: -320.393 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.598 local terms energy: -142.851599 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 6.872 (S_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: 379 Temperature: 1.150000 Total energy: -438.763456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.763456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.824693 (E_RNA) where: Base-Base interactions energy: -309.870 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.004 local terms energy: -141.950664 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 13.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -443.028239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.028239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.700738 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.574 local terms energy: -142.425065 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -405.815392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.815392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.304808 (E_RNA) where: Base-Base interactions energy: -281.191 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.425 local terms energy: -130.903966 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -392.722417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.722417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.961241 (E_RNA) where: Base-Base interactions energy: -278.642 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.023 local terms energy: -126.296549 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -363.792055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.126839 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -105.879 Base-Backbone interact. energy: -1.089 local terms energy: -124.803179 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -491.904579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.904579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.794094 (E_RNA) where: Base-Base interactions energy: -338.410 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.239 local terms energy: -158.145854 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -480.536257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.536257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.016607 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.003 local terms energy: -157.004659 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -47.933 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -469.902660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.902660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001943 (E_RNA) where: Base-Base interactions energy: -322.887 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.258 local terms energy: -152.856888 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -437.929460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.929460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.512137 (E_RNA) where: Base-Base interactions energy: -307.407 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.169 local terms energy: -142.936088 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 12.583 (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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -431.849248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.849248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.795215 (E_RNA) where: Base-Base interactions energy: -313.644 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.564 local terms energy: -132.367514 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 13.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -430.096357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.753107 (E_RNA) where: Base-Base interactions energy: -298.471 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.002 local terms energy: -138.280582 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -43.840 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -457.199230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.199230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708987 (E_RNA) where: Base-Base interactions energy: -317.907 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.175 local terms energy: -145.626826 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 6.510 (S_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: 380 Temperature: 1.250000 Total energy: -419.817690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.817690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.159798 (E_RNA) where: Base-Base interactions energy: -290.761 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.612 local terms energy: -133.787298 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -362.669073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.669073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.610998 (E_RNA) where: Base-Base interactions energy: -246.763 where: short stacking energy: -103.268 Base-Backbone interact. energy: -0.114 local terms energy: -124.734156 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 8.942 (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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -395.894248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.894248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.045932 (E_RNA) where: Base-Base interactions energy: -279.892 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.024 local terms energy: -124.130627 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 8.152 (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: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -491.230500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.230500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.421069 (E_RNA) where: Base-Base interactions energy: -343.422 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.216 local terms energy: -152.782610 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 5.191 (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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -483.362688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.362688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.147653 (E_RNA) where: Base-Base interactions energy: -344.106 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.418 local terms energy: -144.623076 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -483.135059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.135059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.377093 (E_RNA) where: Base-Base interactions energy: -334.809 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.001 local terms energy: -157.550289 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -465.021662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.021662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.393891 (E_RNA) where: Base-Base interactions energy: -323.959 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.587 local terms energy: -151.847771 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -434.496980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.496980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.639093 (E_RNA) where: Base-Base interactions energy: -313.702 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.007 local terms energy: -133.930364 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -42.478 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -445.222434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.222434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.892647 (E_RNA) where: Base-Base interactions energy: -314.384 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.417 local terms energy: -136.091766 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 5.670 (S_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: 381 Temperature: 1.200000 Total energy: -432.794474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.794474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.467374 (E_RNA) where: Base-Base interactions energy: -299.704 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.041 local terms energy: -137.721830 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -414.820494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.820494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.058315 (E_RNA) where: Base-Base interactions energy: -291.593 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.413 local terms energy: -129.123209 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -401.241443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.241443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.103904 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -126.289 Base-Backbone interact. energy: -0.709 local terms energy: -121.140856 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -404.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.397144 (E_RNA) where: Base-Base interactions energy: -273.349 where: short stacking energy: -125.479 Base-Backbone interact. energy: -1.193 local terms energy: -136.855978 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 6.512 (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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -487.179214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.179214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012717 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.414 local terms energy: -158.918655 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -44.998 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -493.342819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.342819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.778216 (E_RNA) where: Base-Base interactions energy: -333.136 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.001 local terms energy: -165.641428 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -475.124546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.124546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131974 (E_RNA) where: Base-Base interactions energy: -337.876 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.122 local terms energy: -149.133596 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -468.898455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.898455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.608472 (E_RNA) where: Base-Base interactions energy: -319.809 where: short stacking energy: -135.746 Base-Backbone interact. energy: -0.004 local terms energy: -156.365247 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -447.489311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.489311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.792902 (E_RNA) where: Base-Base interactions energy: -313.502 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.001 local terms energy: -140.289848 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 6.304 (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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -415.142831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.142831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.514852 (E_RNA) where: Base-Base interactions energy: -285.994 where: short stacking energy: -121.897 Base-Backbone interact. energy: -0.001 local terms energy: -138.520355 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -436.948435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.948435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.870948 (E_RNA) where: Base-Base interactions energy: -314.996 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.001 local terms energy: -128.873025 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -421.030579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.030579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.824353 (E_RNA) where: Base-Base interactions energy: -293.997 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.304 local terms energy: -134.523123 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 7.794 (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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -384.422584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.422584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.673938 (E_RNA) where: Base-Base interactions energy: -263.167 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.989 local terms energy: -123.518101 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -387.836948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.836948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464909 (E_RNA) where: Base-Base interactions energy: -273.253 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.317 local terms energy: -123.894272 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -490.395323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.647528 (E_RNA) where: Base-Base interactions energy: -333.000 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.302 local terms energy: -163.345814 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 6.252 (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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -480.893910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.893910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.922747 (E_RNA) where: Base-Base interactions energy: -343.015 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.583 local terms energy: -150.325080 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 13.029 (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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -486.089579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.089579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.406195 (E_RNA) where: Base-Base interactions energy: -335.174 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.212 local terms energy: -157.020274 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -468.452607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.452607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517710 (E_RNA) where: Base-Base interactions energy: -332.351 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.620 local terms energy: -141.546056 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -462.541032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.541032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.183743 (E_RNA) where: Base-Base interactions energy: -310.031 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.003 local terms energy: -158.150459 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -449.929186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.929186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.915191 (E_RNA) where: Base-Base interactions energy: -317.627 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.002 local terms energy: -137.286344 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -408.564381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.564381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.411113 (E_RNA) where: Base-Base interactions energy: -301.616 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.148 local terms energy: -118.647203 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 11.847 (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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -430.862616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.862616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.832368 (E_RNA) where: Base-Base interactions energy: -293.326 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.223 local terms energy: -141.283480 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -44.810 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -392.178172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.178172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.447226 (E_RNA) where: Base-Base interactions energy: -280.258 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.016 local terms energy: -119.173033 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 7.269 (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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -413.496941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.496941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.404231 (E_RNA) where: Base-Base interactions energy: -293.658 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.515 local terms energy: -126.231126 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -499.534804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.534804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516312 (E_RNA) where: Base-Base interactions energy: -342.414 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.769 local terms energy: -161.332473 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 4.982 (S_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: 384 Temperature: 0.950000 Total energy: -474.746452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.746452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009354 (E_RNA) where: Base-Base interactions energy: -335.277 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.290 local terms energy: -152.442506 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 13.263 (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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -469.970033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.970033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.413414 (E_RNA) where: Base-Base interactions energy: -333.705 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.321 local terms energy: -142.387483 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 6.443 (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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -470.022791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.022791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.355651 (E_RNA) where: Base-Base interactions energy: -320.714 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.413 local terms energy: -154.228563 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 5.333 (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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -443.683794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.401424 (E_RNA) where: Base-Base interactions energy: -304.727 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.000 local terms energy: -143.673811 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 4.718 (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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -457.110815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.110815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.282418 (E_RNA) where: Base-Base interactions energy: -319.963 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.048 local terms energy: -143.271736 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -405.685167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.685167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.138497 (E_RNA) where: Base-Base interactions energy: -280.629 where: short stacking energy: -128.060 Base-Backbone interact. energy: -0.632 local terms energy: -138.877373 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 14.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -420.656544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.656544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.843885 (E_RNA) where: Base-Base interactions energy: -298.707 where: short stacking energy: -128.842 Base-Backbone interact. energy: -0.003 local terms energy: -128.133682 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -393.760952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.760952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.053898 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.536 local terms energy: -136.672337 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 8.293 (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: 384 Temperature: 1.350000 Total energy: -419.132438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.132438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.684028 (E_RNA) where: Base-Base interactions energy: -292.975 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.265 local terms energy: -130.444108 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -42.649 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -494.896497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.896497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.750376 (E_RNA) where: Base-Base interactions energy: -347.630 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.082 local terms energy: -152.038416 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 4.854 (S_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: 385 Temperature: 0.950000 Total energy: -484.836971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.726920 (E_RNA) where: Base-Base interactions energy: -330.098 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.000 local terms energy: -160.628357 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -471.180633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.180633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349397 (E_RNA) where: Base-Base interactions energy: -331.140 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.519 local terms energy: -153.691079 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 14.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -467.432373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.432373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.795269 (E_RNA) where: Base-Base interactions energy: -325.091 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.004 local terms energy: -148.700284 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 6.363 (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: 385 Temperature: 1.100000 Total energy: -451.704138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.898196 (E_RNA) where: Base-Base interactions energy: -320.446 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.985 local terms energy: -135.466888 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -458.421982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.421982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.999783 (E_RNA) where: Base-Base interactions energy: -325.817 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.264 local terms energy: -136.918426 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -392.441489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.441489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.025603 (E_RNA) where: Base-Base interactions energy: -274.926 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.007 local terms energy: -133.092668 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -425.460894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.460894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.989001 (E_RNA) where: Base-Base interactions energy: -297.760 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.053 local terms energy: -133.176494 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -430.010746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.010746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.779149 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -130.925 Base-Backbone interact. energy: -0.216 local terms energy: -129.174530 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 5.768 (S_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: -395.929262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.929262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.810270 (E_RNA) where: Base-Base interactions energy: -276.530 where: short stacking energy: -113.486 Base-Backbone interact. energy: 1.665 local terms energy: -128.945164 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -493.522288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.522288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.097612 (E_RNA) where: Base-Base interactions energy: -333.232 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.575 local terms energy: -164.290556 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.537 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -491.861120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.861120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.515996 (E_RNA) where: Base-Base interactions energy: -339.415 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.004 local terms energy: -158.096377 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -469.179382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.179382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652061 (E_RNA) where: Base-Base interactions energy: -335.530 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.009 local terms energy: -145.114006 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 11.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -454.182165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.182165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.778211 (E_RNA) where: Base-Base interactions energy: -324.128 where: short stacking energy: -135.860 Base-Backbone interact. energy: -0.001 local terms energy: -134.649715 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -456.681720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.681720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.936107 (E_RNA) where: Base-Base interactions energy: -316.247 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.168 local terms energy: -146.520903 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -47.643 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -444.737989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.737989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.399457 (E_RNA) where: Base-Base interactions energy: -316.043 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.072 local terms energy: -135.284323 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -443.470800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.470800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.447792 (E_RNA) where: Base-Base interactions energy: -313.291 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.112 local terms energy: -136.044631 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 5.977 (S_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: 386 Temperature: 1.250000 Total energy: -414.296146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.296146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.282997 (E_RNA) where: Base-Base interactions energy: -296.614 where: short stacking energy: -125.464 Base-Backbone interact. energy: -0.013 local terms energy: -130.149825 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 11.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -388.928986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.928986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.621856 (E_RNA) where: Base-Base interactions energy: -280.847 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.592 local terms energy: -115.182903 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -383.038663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.038663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.367501 (E_RNA) where: Base-Base interactions energy: -262.842 where: short stacking energy: -104.837 Base-Backbone interact. energy: -1.465 local terms energy: -126.060388 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 7.329 (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: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -484.954184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.954184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910936 (E_RNA) where: Base-Base interactions energy: -336.219 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.628 local terms energy: -154.278248 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -483.279650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.279650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264323 (E_RNA) where: Base-Base interactions energy: -335.171 where: short stacking energy: -147.000 Base-Backbone interact. energy: 1.099 local terms energy: -160.192622 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 10.985 (S_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: 387 Temperature: 1.000000 Total energy: -477.494292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.494292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.466764 (E_RNA) where: Base-Base interactions energy: -328.443 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.990 local terms energy: -153.034374 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -467.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.821718 (E_RNA) where: Base-Base interactions energy: -324.862 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.001 local terms energy: -148.709169 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -462.858720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.858720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143243 (E_RNA) where: Base-Base interactions energy: -316.587 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.151 local terms energy: -151.404429 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -449.674972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.674972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.999246 (E_RNA) where: Base-Base interactions energy: -303.780 where: short stacking energy: -126.037 Base-Backbone interact. energy: -0.579 local terms energy: -150.639622 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -442.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.100420 (E_RNA) where: Base-Base interactions energy: -313.967 where: short stacking energy: -132.455 Base-Backbone interact. energy: -0.904 local terms energy: -133.229713 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 5.940 (S_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: 387 Temperature: 1.250000 Total energy: -415.650656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.650656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.034377 (E_RNA) where: Base-Base interactions energy: -287.041 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.001 local terms energy: -134.993109 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -389.061295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.061295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.805881 (E_RNA) where: Base-Base interactions energy: -290.151 where: short stacking energy: -125.401 Base-Backbone interact. energy: -0.914 local terms energy: -111.740792 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -6.306 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 13.745 (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: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -377.228002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.228002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.550556 (E_RNA) where: Base-Base interactions energy: -275.973 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.369 local terms energy: -107.208402 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -496.029045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987966 (E_RNA) where: Base-Base interactions energy: -333.749 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.001 local terms energy: -169.237789 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 6.959 (S_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: 388 Temperature: 0.950000 Total energy: -484.512835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.512835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174699 (E_RNA) where: Base-Base interactions energy: -346.912 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.000 local terms energy: -150.262286 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 12.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -477.849344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.849344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.516439 (E_RNA) where: Base-Base interactions energy: -324.190 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.002 local terms energy: -157.540675 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -464.674224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.674224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.423639 (E_RNA) where: Base-Base interactions energy: -327.416 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.004 local terms energy: -143.003133 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -462.114336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.114336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.635587 (E_RNA) where: Base-Base interactions energy: -312.805 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.010 local terms energy: -154.820922 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.509 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -472.762030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.762030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.855977 (E_RNA) where: Base-Base interactions energy: -324.277 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.208 local terms energy: -155.370622 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -436.985628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.985628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.514961 (E_RNA) where: Base-Base interactions energy: -304.733 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.941 local terms energy: -136.840514 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -423.635001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.635001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.597842 (E_RNA) where: Base-Base interactions energy: -296.534 where: short stacking energy: -132.452 Base-Backbone interact. energy: -0.164 local terms energy: -131.899904 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 4.963 (S_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: 388 Temperature: 1.300000 Total energy: -392.878485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.878485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.992479 (E_RNA) where: Base-Base interactions energy: -285.540 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.002 local terms energy: -123.450391 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 16.114 (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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -365.226400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.226400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.424657 (E_RNA) where: Base-Base interactions energy: -251.615 where: short stacking energy: -108.094 Base-Backbone interact. energy: 1.360 local terms energy: -122.169140 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -492.091917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.091917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.772029 (E_RNA) where: Base-Base interactions energy: -343.097 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.675 local terms energy: -153.999939 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -472.406445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.406445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.510514 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.017 local terms energy: -150.852135 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 13.104 (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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -480.596194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.596194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.955721 (E_RNA) where: Base-Base interactions energy: -340.955 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.001 local terms energy: -145.999777 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -474.149981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.149981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.012911 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.000 local terms energy: -147.824434 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -463.877107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.024729 (E_RNA) where: Base-Base interactions energy: -322.417 where: short stacking energy: -137.100 Base-Backbone interact. energy: -0.011 local terms energy: -147.596862 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -479.886641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.886641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.990809 (E_RNA) where: Base-Base interactions energy: -342.365 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.019 local terms energy: -144.606467 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -387.169205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.169205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.723922 (E_RNA) where: Base-Base interactions energy: -264.798 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.412 local terms energy: -129.513148 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 7.555 (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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -414.508843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.508843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.704908 (E_RNA) where: Base-Base interactions energy: -287.879 where: short stacking energy: -132.813 Base-Backbone interact. energy: -0.527 local terms energy: -133.298869 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -392.050767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.050767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.214497 (E_RNA) where: Base-Base interactions energy: -279.721 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.001 local terms energy: -124.909077 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 12.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -350.555334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.555334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.971245 (E_RNA) where: Base-Base interactions energy: -234.208 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.591 local terms energy: -122.172918 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 6.416 (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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -477.071184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.071184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729407 (E_RNA) where: Base-Base interactions energy: -330.483 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.585 local terms energy: -158.661269 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 12.658 (S_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: 390 Temperature: 0.950000 Total energy: -473.494060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.494060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.656909 (E_RNA) where: Base-Base interactions energy: -329.822 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.217 local terms energy: -148.618009 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -482.906084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.906084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291250 (E_RNA) where: Base-Base interactions energy: -331.470 where: short stacking energy: -137.925 Base-Backbone interact. energy: -0.001 local terms energy: -156.819909 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -46.025 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -475.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.319462 (E_RNA) where: Base-Base interactions energy: -323.842 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.000 local terms energy: -156.542238 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -476.173290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.173290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.935252 (E_RNA) where: Base-Base interactions energy: -320.968 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.000 local terms energy: -160.966529 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -437.326154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.326154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.682580 (E_RNA) where: Base-Base interactions energy: -300.617 where: short stacking energy: -129.396 Base-Backbone interact. energy: 1.730 local terms energy: -144.795497 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 6.356 (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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -433.012840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.012840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.790420 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.454 local terms energy: -133.411282 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -407.946794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.946794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.908090 (E_RNA) where: Base-Base interactions energy: -294.775 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.918 local terms energy: -119.215291 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -412.984009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.984009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.795894 (E_RNA) where: Base-Base interactions energy: -298.662 where: short stacking energy: -133.890 Base-Backbone interact. energy: -0.001 local terms energy: -125.242901 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -330.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.520003 (E_RNA) where: Base-Base interactions energy: -227.247 where: short stacking energy: -92.272 Base-Backbone interact. energy: -0.569 local terms energy: -115.703401 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 12.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -487.391267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.391267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.533967 (E_RNA) where: Base-Base interactions energy: -348.789 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.447 local terms energy: -151.297647 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 13.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -483.206542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.206542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.805588 (E_RNA) where: Base-Base interactions energy: -335.482 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.006 local terms energy: -153.317620 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 5.599 (S_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: 391 Temperature: 1.000000 Total energy: -478.836718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.836718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663810 (E_RNA) where: Base-Base interactions energy: -333.720 where: short stacking energy: -141.673 Base-Backbone interact. energy: -1.341 local terms energy: -149.602594 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -475.269977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.269977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.789628 (E_RNA) where: Base-Base interactions energy: -331.883 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.003 local terms energy: -149.903917 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -455.630253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.630253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.101810 (E_RNA) where: Base-Base interactions energy: -307.709 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.375 local terms energy: -154.017799 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -418.922860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.922860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.249744 (E_RNA) where: Base-Base interactions energy: -289.842 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.315 local terms energy: -135.424257 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -443.628666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.628666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.525816 (E_RNA) where: Base-Base interactions energy: -297.892 where: short stacking energy: -125.163 Base-Backbone interact. energy: 0.396 local terms energy: -153.029573 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 6.897 (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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -378.046957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.341746 (E_RNA) where: Base-Base interactions energy: -267.065 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.006 local terms energy: -125.271286 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 14.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -407.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.126733 (E_RNA) where: Base-Base interactions energy: -289.570 where: short stacking energy: -128.301 Base-Backbone interact. energy: -0.228 local terms energy: -123.328234 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -325.851102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.663480 (E_RNA) where: Base-Base interactions energy: -230.150 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.614 local terms energy: -111.899258 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 16.812 (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: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -486.265533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.265533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511535 (E_RNA) where: Base-Base interactions energy: -333.712 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.000 local terms energy: -157.799301 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -475.341672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.341672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.090794 (E_RNA) where: Base-Base interactions energy: -338.109 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.001 local terms energy: -147.980512 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -476.931448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.931448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.171339 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.160 local terms energy: -150.847667 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -464.270551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.270551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.930017 (E_RNA) where: Base-Base interactions energy: -320.419 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.000 local terms energy: -148.510334 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 4.659 (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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -443.783758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.783758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.011980 (E_RNA) where: Base-Base interactions energy: -315.698 where: short stacking energy: -134.727 Base-Backbone interact. energy: -1.766 local terms energy: -136.547843 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 10.228 (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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -435.352110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.352110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.259528 (E_RNA) where: Base-Base interactions energy: -307.750 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.696 local terms energy: -132.813408 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -413.925936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.925936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.614257 (E_RNA) where: Base-Base interactions energy: -299.761 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.271 local terms energy: -127.822006 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 13.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -416.159124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.159124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.117674 (E_RNA) where: Base-Base interactions energy: -284.592 where: short stacking energy: -120.781 Base-Backbone interact. energy: 0.119 local terms energy: -137.644837 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -425.525222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.525222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.260722 (E_RNA) where: Base-Base interactions energy: -304.275 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.050 local terms energy: -127.935690 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 6.736 (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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -367.056475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.056475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.661084 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.032 local terms energy: -126.408532 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 8.605 (S_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: 393 Temperature: 0.900000 Total energy: -498.647185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.647185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.559889 (E_RNA) where: Base-Base interactions energy: -347.277 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.216 local terms energy: -156.066917 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -491.193647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.594650 (E_RNA) where: Base-Base interactions energy: -338.209 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.315 local terms energy: -158.070511 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -470.425236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268925 (E_RNA) where: Base-Base interactions energy: -342.445 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.520 local terms energy: -141.303315 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -473.632093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.937077 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.041 local terms energy: -147.199107 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 6.305 (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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -448.835292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.835292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.747677 (E_RNA) where: Base-Base interactions energy: -315.352 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.849 local terms energy: -139.546497 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 6.912 (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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -417.538230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.538230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.909779 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -132.197 Base-Backbone interact. energy: -0.293 local terms energy: -134.395144 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 12.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -435.875149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.875149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.805096 (E_RNA) where: Base-Base interactions energy: -295.228 where: short stacking energy: -129.064 Base-Backbone interact. energy: -1.427 local terms energy: -144.150405 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -374.959696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.959696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.854359 (E_RNA) where: Base-Base interactions energy: -261.995 where: short stacking energy: -117.469 Base-Backbone interact. energy: 3.533 local terms energy: -126.392934 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.023 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -416.003259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.003259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.377229 (E_RNA) where: Base-Base interactions energy: -288.548 where: short stacking energy: -121.337 Base-Backbone interact. energy: -0.600 local terms energy: -132.229098 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -386.130786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.163259 (E_RNA) where: Base-Base interactions energy: -267.994 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.281 local terms energy: -126.887828 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -496.159986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.840285 (E_RNA) where: Base-Base interactions energy: -337.358 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.001 local terms energy: -164.482114 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -494.137412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.160742 (E_RNA) where: Base-Base interactions energy: -342.084 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.699 local terms energy: -158.377562 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -475.566732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.566732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801295 (E_RNA) where: Base-Base interactions energy: -331.479 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.002 local terms energy: -148.320290 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -46.143 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -453.490455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.490455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.807219 (E_RNA) where: Base-Base interactions energy: -313.956 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.001 local terms energy: -151.850039 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 12.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -445.690268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.690268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.165112 (E_RNA) where: Base-Base interactions energy: -308.016 where: short stacking energy: -124.574 Base-Backbone interact. energy: -0.094 local terms energy: -143.100060 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -425.371975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.371975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.506769 (E_RNA) where: Base-Base interactions energy: -293.921 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.499 local terms energy: -144.451254 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 13.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -428.405957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.405957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.022266 (E_RNA) where: Base-Base interactions energy: -288.782 where: short stacking energy: -132.056 Base-Backbone interact. energy: -0.825 local terms energy: -145.414707 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -387.145983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.145983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.917846 (E_RNA) where: Base-Base interactions energy: -265.673 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.007 local terms energy: -129.237913 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -413.583406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.583406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.105694 (E_RNA) where: Base-Base interactions energy: -291.218 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.982 local terms energy: -130.905023 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -411.402208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.402208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.202093 (E_RNA) where: Base-Base interactions energy: -288.510 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.470 local terms energy: -127.222295 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -498.650711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.650711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.986899 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.427 local terms energy: -160.060336 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -485.978482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.978482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.788817 (E_RNA) where: Base-Base interactions energy: -342.194 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.287 local terms energy: -149.307726 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 5.810 (S_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: 395 Temperature: 1.000000 Total energy: -474.633542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.633542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.834402 (E_RNA) where: Base-Base interactions energy: -319.877 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.291 local terms energy: -160.666379 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -453.858662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.858662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.268265 (E_RNA) where: Base-Base interactions energy: -319.873 where: short stacking energy: -135.423 Base-Backbone interact. energy: -0.002 local terms energy: -139.464308 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -448.607027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.607027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.092454 (E_RNA) where: Base-Base interactions energy: -313.085 where: short stacking energy: -136.739 Base-Backbone interact. energy: -0.413 local terms energy: -147.594793 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 12.485 (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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -444.292756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.292756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.457887 (E_RNA) where: Base-Base interactions energy: -310.177 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.014 local terms energy: -141.198660 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -424.319060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.319060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.202391 (E_RNA) where: Base-Base interactions energy: -309.161 where: short stacking energy: -132.352 Base-Backbone interact. energy: 2.731 local terms energy: -128.662689 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 9.883 (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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -413.524224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.524224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.442557 (E_RNA) where: Base-Base interactions energy: -282.335 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.828 local terms energy: -139.278597 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -389.859917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.859917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.132230 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.617 local terms energy: -134.146819 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -397.239398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.239398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.261794 (E_RNA) where: Base-Base interactions energy: -274.660 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.166 local terms energy: -128.928405 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -491.285654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.285654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727812 (E_RNA) where: Base-Base interactions energy: -340.487 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.009 local terms energy: -156.231873 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -495.571492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.571492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.069417 (E_RNA) where: Base-Base interactions energy: -342.993 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.668 local terms energy: -158.358698 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -485.964965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.964965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.344794 (E_RNA) where: Base-Base interactions energy: -330.301 where: short stacking energy: -131.678 Base-Backbone interact. energy: -0.004 local terms energy: -162.039910 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -465.933414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.933414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562186 (E_RNA) where: Base-Base interactions energy: -329.739 where: short stacking energy: -138.847 Base-Backbone interact. energy: -1.258 local terms energy: -141.663541 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -466.644077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.644077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.789939 (E_RNA) where: Base-Base interactions energy: -315.447 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.002 local terms energy: -157.340824 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -432.504338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.504338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.315061 (E_RNA) where: Base-Base interactions energy: -314.660 where: short stacking energy: -126.896 Base-Backbone interact. energy: -0.497 local terms energy: -130.158125 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -431.471897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.471897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.586389 (E_RNA) where: Base-Base interactions energy: -311.523 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.816 local terms energy: -124.247119 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -43.310 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: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -405.879488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.879488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.349004 (E_RNA) where: Base-Base interactions energy: -284.435 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.122 local terms energy: -128.792075 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -382.569916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.569916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.278225 (E_RNA) where: Base-Base interactions energy: -270.348 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.290 local terms energy: -124.641038 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 12.708 (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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -368.801908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.801908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.798761 (E_RNA) where: Base-Base interactions energy: -258.209 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.438 local terms energy: -123.482659 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 12.997 (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: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -488.072137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.964796 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.001 local terms energy: -157.099700 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 5.893 (S_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: 397 Temperature: 0.950000 Total energy: -496.865754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.865754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399915 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.633 local terms energy: -151.985546 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -49.152 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: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -477.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.149977 (E_RNA) where: Base-Base interactions energy: -321.476 where: short stacking energy: -143.410 Base-Backbone interact. energy: -0.689 local terms energy: -161.380806 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -473.923359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.923359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465741 (E_RNA) where: Base-Base interactions energy: -330.509 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.569 local terms energy: -148.774744 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -456.538088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.538088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.069760 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.000 local terms energy: -136.070416 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -449.692558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.692558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833865 (E_RNA) where: Base-Base interactions energy: -317.363 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.027 local terms energy: -137.443780 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 5.141 (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: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -433.120885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.120885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.734952 (E_RNA) where: Base-Base interactions energy: -305.245 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.594 local terms energy: -139.895417 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 12.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -425.077514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.077514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.852281 (E_RNA) where: Base-Base interactions energy: -294.551 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.009 local terms energy: -137.291717 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -406.975037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.975037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.188583 (E_RNA) where: Base-Base interactions energy: -285.912 where: short stacking energy: -125.125 Base-Backbone interact. energy: -0.118 local terms energy: -133.158012 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 12.214 (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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -350.633064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.633064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.296390 (E_RNA) where: Base-Base interactions energy: -234.924 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.062 local terms energy: -124.310760 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -504.321273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.321273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.975358 (E_RNA) where: Base-Base interactions energy: -343.820 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.001 local terms energy: -166.154409 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -490.102841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.102841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.920243 (E_RNA) where: Base-Base interactions energy: -334.561 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.413 local terms energy: -160.946507 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.936 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: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -468.542085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.542085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.088069 (E_RNA) where: Base-Base interactions energy: -318.648 where: short stacking energy: -132.374 Base-Backbone interact. energy: -0.002 local terms energy: -156.437809 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 6.546 (S_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: 398 Temperature: 1.050000 Total energy: -469.318824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.318824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.416367 (E_RNA) where: Base-Base interactions energy: -325.816 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.000 local terms energy: -150.600138 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -456.657560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.657560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.548770 (E_RNA) where: Base-Base interactions energy: -317.394 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.295 local terms energy: -145.860183 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -450.042259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.042259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.187434 (E_RNA) where: Base-Base interactions energy: -315.244 where: short stacking energy: -134.391 Base-Backbone interact. energy: -0.004 local terms energy: -139.933629 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -431.696379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.696379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.649632 (E_RNA) where: Base-Base interactions energy: -296.676 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.280 local terms energy: -146.693872 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 11.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -420.476697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.476697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.917308 (E_RNA) where: Base-Base interactions energy: -284.865 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.414 local terms energy: -140.638442 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -45.628 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -370.966170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.966170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.531602 (E_RNA) where: Base-Base interactions energy: -253.112 where: short stacking energy: -107.220 Base-Backbone interact. energy: 0.619 local terms energy: -129.038352 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 10.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -324.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.154492 (E_RNA) where: Base-Base interactions energy: -231.560 where: short stacking energy: -100.080 Base-Backbone interact. energy: -1.120 local terms energy: -109.184427 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 16.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -495.534954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.534954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.415740 (E_RNA) where: Base-Base interactions energy: -339.138 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.788 local terms energy: -161.489855 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 5.881 (S_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: 399 Temperature: 0.950000 Total energy: -485.947385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.947385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604326 (E_RNA) where: Base-Base interactions energy: -340.073 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.283 local terms energy: -153.248378 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -465.500767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.500767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.648564 (E_RNA) where: Base-Base interactions energy: -316.019 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.006 local terms energy: -154.623588 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 5.148 (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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -468.165683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.165683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.400489 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.005 local terms energy: -139.198148 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -444.614456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.614456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712595 (E_RNA) where: Base-Base interactions energy: -312.778 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.217 local terms energy: -135.717156 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -435.583811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.583811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.411511 (E_RNA) where: Base-Base interactions energy: -299.706 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.000 local terms energy: -141.704610 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -414.703419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.703419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.173497 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.413 local terms energy: -138.843509 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 10.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -409.536389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.536389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.466064 (E_RNA) where: Base-Base interactions energy: -285.884 where: short stacking energy: -123.572 Base-Backbone interact. energy: -0.217 local terms energy: -129.365109 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 5.930 (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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -390.597608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.597608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.310679 (E_RNA) where: Base-Base interactions energy: -281.458 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.073 local terms energy: -121.779832 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 12.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -299.924965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.924965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.381267 (E_RNA) where: Base-Base interactions energy: -195.601 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.307 local terms energy: -118.473006 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 14.456 (S_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: -490.280730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.280730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.212495 (E_RNA) where: Base-Base interactions energy: -337.294 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.480 local terms energy: -159.439224 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 6.932 (S_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: 400 Temperature: 0.950000 Total energy: -490.906098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.906098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.928581 (E_RNA) where: Base-Base interactions energy: -331.911 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.692 local terms energy: -166.033738 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -470.910283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.910283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209889 (E_RNA) where: Base-Base interactions energy: -330.943 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.007 local terms energy: -145.264593 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -462.528343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.528343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.405690 (E_RNA) where: Base-Base interactions energy: -327.862 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.593 local terms energy: -140.950327 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -441.974061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.974061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.071150 (E_RNA) where: Base-Base interactions energy: -300.196 where: short stacking energy: -127.878 Base-Backbone interact. energy: 0.031 local terms energy: -147.905264 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -453.864632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.864632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.670377 (E_RNA) where: Base-Base interactions energy: -322.894 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.002 local terms energy: -135.774164 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -426.273509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.273509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.068550 (E_RNA) where: Base-Base interactions energy: -296.607 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.038 local terms energy: -134.423788 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -405.226859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.226859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.078139 (E_RNA) where: Base-Base interactions energy: -294.824 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.026 local terms energy: -125.228449 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -409.478170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.478170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.885541 (E_RNA) where: Base-Base interactions energy: -288.334 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.312 local terms energy: -133.238702 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 12.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -294.237252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.237252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.488430 (E_RNA) where: Base-Base interactions energy: -206.589 where: short stacking energy: -101.308 Base-Backbone interact. energy: -0.022 local terms energy: -104.877314 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 17.251 (S_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: -490.873142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.873142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071564 (E_RNA) where: Base-Base interactions energy: -341.448 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.280 local terms energy: -155.343490 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -487.108101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.462279 (E_RNA) where: Base-Base interactions energy: -327.321 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.255 local terms energy: -165.472998 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -481.906668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.906668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.567272 (E_RNA) where: Base-Base interactions energy: -343.109 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.002 local terms energy: -145.641460 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -471.745629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.745629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.356396 (E_RNA) where: Base-Base interactions energy: -330.953 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.002 local terms energy: -146.401934 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 5.611 (S_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: -441.083700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.083700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.140029 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.042 local terms energy: -128.517126 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -44.978 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -461.584232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.584232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.922303 (E_RNA) where: Base-Base interactions energy: -323.332 where: short stacking energy: -134.620 Base-Backbone interact. energy: -0.237 local terms energy: -142.352666 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -443.106715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.106715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.358422 (E_RNA) where: Base-Base interactions energy: -314.509 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.008 local terms energy: -133.841157 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -44.416 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: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -424.214990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.214990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.824876 (E_RNA) where: Base-Base interactions energy: -299.180 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.306 local terms energy: -136.339634 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 11.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -381.939287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.939287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.975507 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.003 local terms energy: -128.823823 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 16.036 (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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -318.628249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.628249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.363232 (E_RNA) where: Base-Base interactions energy: -226.277 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.040 local terms energy: -108.046428 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 15.735 (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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -498.727284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.727284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503721 (E_RNA) where: Base-Base interactions energy: -354.710 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.008 local terms energy: -149.786112 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -477.605469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.605469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.167133 (E_RNA) where: Base-Base interactions energy: -330.779 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.000 local terms energy: -151.388145 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -484.642727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.642727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.006035 (E_RNA) where: Base-Base interactions energy: -340.066 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.279 local terms energy: -149.660426 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -468.335201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.335201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.052263 (E_RNA) where: Base-Base interactions energy: -325.422 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.434 local terms energy: -148.196547 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -465.293930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.293930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085122 (E_RNA) where: Base-Base interactions energy: -318.677 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.636 local terms energy: -151.814562 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -431.427770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.427770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.605047 (E_RNA) where: Base-Base interactions energy: -312.370 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.068 local terms energy: -124.167304 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 5.177 (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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -427.531611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.531611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.897002 (E_RNA) where: Base-Base interactions energy: -298.675 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.320 local terms energy: -142.902609 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 14.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -428.208303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.208303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.004166 (E_RNA) where: Base-Base interactions energy: -293.591 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.032 local terms energy: -138.380829 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -383.177703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.177703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.793174 (E_RNA) where: Base-Base interactions energy: -274.911 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.633 local terms energy: -126.249289 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 18.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -357.330566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.330566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114973 (E_RNA) where: Base-Base interactions energy: -242.446 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.098 local terms energy: -124.570918 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 9.784 (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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -492.772141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.772141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.994690 (E_RNA) where: Base-Base interactions energy: -342.364 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.000 local terms energy: -155.630209 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -484.589672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.589672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.335148 (E_RNA) where: Base-Base interactions energy: -334.271 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.003 local terms energy: -157.061340 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.832 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: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -481.136042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.136042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.325391 (E_RNA) where: Base-Base interactions energy: -332.539 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.001 local terms energy: -154.785466 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -472.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.455950 (E_RNA) where: Base-Base interactions energy: -325.868 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.001 local terms energy: -152.586858 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 6.247 (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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -463.571621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.571621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915021 (E_RNA) where: Base-Base interactions energy: -320.503 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.819 local terms energy: -150.926885 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -438.612482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.612482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.814195 (E_RNA) where: Base-Base interactions energy: -315.490 where: short stacking energy: -138.836 Base-Backbone interact. energy: -1.161 local terms energy: -129.163177 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -425.858750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.858750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.191992 (E_RNA) where: Base-Base interactions energy: -302.117 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.297 local terms energy: -134.778363 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 11.333 (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: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -433.123851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.123851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.301631 (E_RNA) where: Base-Base interactions energy: -301.201 where: short stacking energy: -121.251 Base-Backbone interact. energy: -0.004 local terms energy: -138.097035 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 6.178 (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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -400.021292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.021292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.981366 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.027 local terms energy: -130.213096 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 13.960 (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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -320.528553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.528553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.448424 (E_RNA) where: Base-Base interactions energy: -212.972 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.666 local terms energy: -117.811162 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -490.952195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.374190 (E_RNA) where: Base-Base interactions energy: -337.830 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.157 local terms energy: -158.386792 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -491.452238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.452238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.818589 (E_RNA) where: Base-Base interactions energy: -344.975 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.001 local terms energy: -152.842286 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -483.502975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.502975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563283 (E_RNA) where: Base-Base interactions energy: -337.170 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.004 local terms energy: -151.389287 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -475.063822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.063822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.160998 (E_RNA) where: Base-Base interactions energy: -328.884 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.595 local terms energy: -151.682071 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -433.401787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.401787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.934265 (E_RNA) where: Base-Base interactions energy: -309.375 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.005 local terms energy: -129.554791 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 5.532 (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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -455.068854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.068854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.074130 (E_RNA) where: Base-Base interactions energy: -314.384 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.001 local terms energy: -144.689008 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -434.822406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.822406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.744231 (E_RNA) where: Base-Base interactions energy: -306.771 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.001 local terms energy: -137.971922 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -397.869734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.869734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.584305 (E_RNA) where: Base-Base interactions energy: -284.782 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.894 local terms energy: -132.718957 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 18.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -394.486376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.486376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.920850 (E_RNA) where: Base-Base interactions energy: -288.599 where: short stacking energy: -116.676 Base-Backbone interact. energy: -0.127 local terms energy: -129.166337 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 22.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -325.266686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.266686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.248208 (E_RNA) where: Base-Base interactions energy: -208.866 where: short stacking energy: -95.558 Base-Backbone interact. energy: -1.220 local terms energy: -126.218823 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -485.866332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.866332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745535 (E_RNA) where: Base-Base interactions energy: -327.916 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.000 local terms energy: -163.828851 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -489.462982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.462982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.292224 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.446 local terms energy: -159.954724 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 5.829 (S_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: 405 Temperature: 1.000000 Total energy: -489.347907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.347907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547253 (E_RNA) where: Base-Base interactions energy: -330.532 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.000 local terms energy: -164.014614 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 5.199 (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: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -471.487671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.487671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.420222 (E_RNA) where: Base-Base interactions energy: -327.200 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.008 local terms energy: -150.212419 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -436.538315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.538315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.021334 (E_RNA) where: Base-Base interactions energy: -295.634 where: short stacking energy: -123.831 Base-Backbone interact. energy: 0.507 local terms energy: -148.893803 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -459.191452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.191452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.138053 (E_RNA) where: Base-Base interactions energy: -318.546 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.001 local terms energy: -145.591059 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 4.947 (S_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: 405 Temperature: 1.200000 Total energy: -447.896875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.896875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.060533 (E_RNA) where: Base-Base interactions energy: -308.097 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.621 local terms energy: -147.342298 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 8.164 (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: 405 Temperature: 1.250000 Total energy: -404.632347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.632347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.054005 (E_RNA) where: Base-Base interactions energy: -282.515 where: short stacking energy: -127.873 Base-Backbone interact. energy: -0.066 local terms energy: -140.261329 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 16.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -379.034394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.034394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.722015 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -124.760 Base-Backbone interact. energy: 0.245 local terms energy: -126.835645 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 12.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -319.420542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.420542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.442238 (E_RNA) where: Base-Base interactions energy: -220.782 where: short stacking energy: -97.230 Base-Backbone interact. energy: -1.144 local terms energy: -111.517083 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 14.022 (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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -489.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.428655 (E_RNA) where: Base-Base interactions energy: -340.046 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.003 local terms energy: -156.379374 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -477.240747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.240747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.363727 (E_RNA) where: Base-Base interactions energy: -334.308 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.279 local terms energy: -148.776258 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 6.123 (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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -488.858462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.107808 (E_RNA) where: Base-Base interactions energy: -325.492 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.591 local terms energy: -170.024566 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -471.991945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.991945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.467484 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.004 local terms energy: -150.413328 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -461.656416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.656416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.931954 (E_RNA) where: Base-Base interactions energy: -316.685 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.063 local terms energy: -151.476983 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -408.966970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.966970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.036696 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -108.140 Base-Backbone interact. energy: -1.349 local terms energy: -138.583845 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -447.438002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.438002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058073 (E_RNA) where: Base-Base interactions energy: -306.004 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.005 local terms energy: -146.049071 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 4.620 (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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -419.640753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.640753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.055811 (E_RNA) where: Base-Base interactions energy: -300.484 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.003 local terms energy: -130.568796 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -365.992998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.992998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.562095 (E_RNA) where: Base-Base interactions energy: -251.904 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.004 local terms energy: -126.653533 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 12.569 (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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -300.661679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.661679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.542348 (E_RNA) where: Base-Base interactions energy: -218.670 where: short stacking energy: -89.083 Base-Backbone interact. energy: 0.090 local terms energy: -100.962302 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 18.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -484.437933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.437933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296342 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.104 local terms energy: -153.560381 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -49.207 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: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -486.620692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.620692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.653212 (E_RNA) where: Base-Base interactions energy: -342.367 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.775 local terms energy: -150.511412 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -46.698 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -465.605704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.605704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.112368 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.003 local terms energy: -137.044361 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -462.848886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.848886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.662633 (E_RNA) where: Base-Base interactions energy: -315.610 where: short stacking energy: -134.502 Base-Backbone interact. energy: -0.030 local terms energy: -153.249599 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -473.766345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.766345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.809100 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -148.028 Base-Backbone interact. energy: 0.141 local terms energy: -150.618170 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -461.411432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.411432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.499916 (E_RNA) where: Base-Base interactions energy: -307.023 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.383 local terms energy: -158.588843 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -385.097644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.097644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.396127 (E_RNA) where: Base-Base interactions energy: -265.357 where: short stacking energy: -124.827 Base-Backbone interact. energy: -0.152 local terms energy: -130.640441 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -423.589199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.589199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.001307 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.718 local terms energy: -130.307051 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 11.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -360.153065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.153065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.465247 (E_RNA) where: Base-Base interactions energy: -255.621 where: short stacking energy: -113.981 Base-Backbone interact. energy: 0.105 local terms energy: -121.949645 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 17.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -288.112161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.112161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.883292 (E_RNA) where: Base-Base interactions energy: -202.199 where: short stacking energy: -89.048 Base-Backbone interact. energy: -0.489 local terms energy: -103.195870 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 17.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -484.073300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.073300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.806723 (E_RNA) where: Base-Base interactions energy: -344.201 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.009 local terms energy: -145.596324 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -484.633893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.633893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.500731 (E_RNA) where: Base-Base interactions energy: -331.424 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.002 local terms energy: -158.074914 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -471.535380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.535380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224427 (E_RNA) where: Base-Base interactions energy: -332.519 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.001 local terms energy: -144.082726 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -459.898364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.898364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.765513 (E_RNA) where: Base-Base interactions energy: -329.332 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.002 local terms energy: -136.431672 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -473.190772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.190772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.234059 (E_RNA) where: Base-Base interactions energy: -327.203 where: short stacking energy: -148.477 Base-Backbone interact. energy: 0.928 local terms energy: -152.265146 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -464.911351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.911351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.250361 (E_RNA) where: Base-Base interactions energy: -320.527 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.251 local terms energy: -148.473099 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -420.080782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.080782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.304727 (E_RNA) where: Base-Base interactions energy: -298.605 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.860 local terms energy: -138.840157 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 18.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -368.012428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.012428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.590413 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -112.083 Base-Backbone interact. energy: -0.664 local terms energy: -133.369708 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -365.005008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.005008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.439593 (E_RNA) where: Base-Base interactions energy: -248.886 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.446 local terms energy: -129.107922 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 13.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -304.871137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.871137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.613584 (E_RNA) where: Base-Base interactions energy: -206.007 where: short stacking energy: -104.665 Base-Backbone interact. energy: -0.155 local terms energy: -111.451820 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 12.742 (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: 409 Temperature: 0.900000 Total energy: -496.754042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.754042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.256087 (E_RNA) where: Base-Base interactions energy: -338.194 where: short stacking energy: -147.398 Base-Backbone interact. energy: -0.041 local terms energy: -165.021015 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -477.268038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.268038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.814942 (E_RNA) where: Base-Base interactions energy: -336.441 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.018 local terms energy: -146.355484 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 5.547 (S_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: 409 Temperature: 1.000000 Total energy: -480.841541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.841541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.439252 (E_RNA) where: Base-Base interactions energy: -332.317 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.591 local terms energy: -152.531097 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -482.581690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.581690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.337319 (E_RNA) where: Base-Base interactions energy: -331.920 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.000 local terms energy: -156.784035 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -453.095051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.095051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.985379 (E_RNA) where: Base-Base interactions energy: -313.200 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.002 local terms energy: -146.782683 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -430.049263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.049263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.760276 (E_RNA) where: Base-Base interactions energy: -309.744 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.002 local terms energy: -136.014331 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 15.711 (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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -447.875453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.875453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.596367 (E_RNA) where: Base-Base interactions energy: -319.293 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.280 local terms energy: -134.023288 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -387.956737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.680055 (E_RNA) where: Base-Base interactions energy: -267.973 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.257 local terms energy: -132.449265 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 12.723 (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: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -342.714175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.714175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.018136 (E_RNA) where: Base-Base interactions energy: -239.640 where: short stacking energy: -104.384 Base-Backbone interact. energy: -0.205 local terms energy: -116.172612 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 13.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -354.028321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.028321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.354163 (E_RNA) where: Base-Base interactions energy: -246.613 where: short stacking energy: -108.405 Base-Backbone interact. energy: 0.386 local terms energy: -118.127073 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 10.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -488.575358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.575358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.505210 (E_RNA) where: Base-Base interactions energy: -325.337 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.407 local terms energy: -167.761183 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -479.456296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.456296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.322736 (E_RNA) where: Base-Base interactions energy: -329.343 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.414 local terms energy: -155.565902 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -471.205358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.205358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.343333 (E_RNA) where: Base-Base interactions energy: -323.097 where: short stacking energy: -134.711 Base-Backbone interact. energy: -1.605 local terms energy: -152.640937 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -468.266990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.266990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.788999 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.002 local terms energy: -150.427070 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -463.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.560305 (E_RNA) where: Base-Base interactions energy: -326.062 where: short stacking energy: -144.199 Base-Backbone interact. energy: 1.318 local terms energy: -144.816943 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 5.989 (S_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: 410 Temperature: 1.150000 Total energy: -423.854607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.854607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.796242 (E_RNA) where: Base-Base interactions energy: -307.877 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.576 local terms energy: -129.379953 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 13.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -448.262200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.262200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.870794 (E_RNA) where: Base-Base interactions energy: -302.776 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.002 local terms energy: -150.093231 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -418.217002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.217002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.613966 (E_RNA) where: Base-Base interactions energy: -289.823 where: short stacking energy: -120.428 Base-Backbone interact. energy: -0.059 local terms energy: -133.732597 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -415.194455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.194455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.221177 (E_RNA) where: Base-Base interactions energy: -286.075 where: short stacking energy: -126.198 Base-Backbone interact. energy: -0.462 local terms energy: -138.684199 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 10.027 (S_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: 410 Temperature: 1.350000 Total energy: -317.371753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.371753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.545964 (E_RNA) where: Base-Base interactions energy: -214.984 where: short stacking energy: -106.076 Base-Backbone interact. energy: -0.110 local terms energy: -116.452370 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 14.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -487.683805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.455227 (E_RNA) where: Base-Base interactions energy: -342.709 where: short stacking energy: -140.257 Base-Backbone interact. energy: -0.523 local terms energy: -151.223232 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -482.823903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.823903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.015465 (E_RNA) where: Base-Base interactions energy: -327.664 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.350794 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -485.605978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.605978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.709499 (E_RNA) where: Base-Base interactions energy: -336.573 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.002 local terms energy: -154.134886 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -468.685002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.685002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474612 (E_RNA) where: Base-Base interactions energy: -324.973 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.141 local terms energy: -148.360417 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -472.163228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.163228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.066209 (E_RNA) where: Base-Base interactions energy: -328.202 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.615 local terms energy: -150.249634 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 6.903 (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: 411 Temperature: 1.150000 Total energy: -465.222849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.222849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.695414 (E_RNA) where: Base-Base interactions energy: -323.480 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.519 local terms energy: -147.696058 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -423.114024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.114024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.374782 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.787 local terms energy: -138.046654 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 17.261 (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: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -420.289789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.289789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.121355 (E_RNA) where: Base-Base interactions energy: -305.780 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.003 local terms energy: -119.507088 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -366.872180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.278706 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.046 local terms energy: -118.296960 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -373.312827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.312827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.291652 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.032 local terms energy: -125.789344 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -486.079968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.079968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006065 (E_RNA) where: Base-Base interactions energy: -335.980 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.007 local terms energy: -155.923382 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -483.077666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.077666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.069094 (E_RNA) where: Base-Base interactions energy: -328.703 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.651 local terms energy: -158.715347 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -47.042 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -476.203040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.203040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.340992 (E_RNA) where: Base-Base interactions energy: -339.942 where: short stacking energy: -137.320 Base-Backbone interact. energy: -0.297 local terms energy: -141.102116 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -460.302011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.302011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.752607 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -136.586 Base-Backbone interact. energy: -1.635 local terms energy: -161.215167 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -462.440554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.440554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728552 (E_RNA) where: Base-Base interactions energy: -315.304 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.001 local terms energy: -151.422775 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 4.288 (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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -464.352746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.352746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594962 (E_RNA) where: Base-Base interactions energy: -313.149 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.001 local terms energy: -156.382701 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -431.672702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.672702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.325639 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.653 local terms energy: -129.752146 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -44.561 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: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -406.642163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.642163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.899063 (E_RNA) where: Base-Base interactions energy: -290.913 where: short stacking energy: -128.206 Base-Backbone interact. energy: -0.002 local terms energy: -133.278311 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 15.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -384.624299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.624299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.767298 (E_RNA) where: Base-Base interactions energy: -260.690 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.165 local terms energy: -130.912485 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -329.695708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.695708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.958105 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -89.103 Base-Backbone interact. energy: -0.224 local terms energy: -121.451787 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 14.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -485.855231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.855231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.451087 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.514 local terms energy: -149.569518 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -480.617051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.617051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.535082 (E_RNA) where: Base-Base interactions energy: -338.837 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.124 local terms energy: -147.574558 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -462.203336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.203336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.857711 (E_RNA) where: Base-Base interactions energy: -324.119 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.074 local terms energy: -144.664488 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -477.129677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.129677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.385921 (E_RNA) where: Base-Base interactions energy: -336.217 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.219 local terms energy: -145.950013 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -443.740506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.439343 (E_RNA) where: Base-Base interactions energy: -313.700 where: short stacking energy: -134.066 Base-Backbone interact. energy: -0.057 local terms energy: -135.682554 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -462.291058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.291058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.337846 (E_RNA) where: Base-Base interactions energy: -325.771 where: short stacking energy: -144.225 Base-Backbone interact. energy: 0.237 local terms energy: -144.082802 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -434.104484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.104484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.217228 (E_RNA) where: Base-Base interactions energy: -297.058 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.205 local terms energy: -141.954436 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -401.009383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.009383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.423174 (E_RNA) where: Base-Base interactions energy: -273.243 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.414 local terms energy: -136.169976 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -362.864120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.729700 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -113.141 Base-Backbone interact. energy: -0.001 local terms energy: -128.786441 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 13.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -291.174398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.174398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.467367 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -96.264 Base-Backbone interact. energy: -0.772 local terms energy: -114.556842 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 29.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -488.133755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.133755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.849182 (E_RNA) where: Base-Base interactions energy: -336.830 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.301 local terms energy: -157.718242 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 6.715 (S_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: 414 Temperature: 0.950000 Total energy: -479.760919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.760919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.052496 (E_RNA) where: Base-Base interactions energy: -326.029 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.000 local terms energy: -159.022824 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -486.040399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543514 (E_RNA) where: Base-Base interactions energy: -330.292 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.002 local terms energy: -161.248743 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -469.653702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.653702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.093426 (E_RNA) where: Base-Base interactions energy: -332.605 where: short stacking energy: -142.076 Base-Backbone interact. energy: -0.056 local terms energy: -142.432010 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -451.398113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.802422 (E_RNA) where: Base-Base interactions energy: -315.450 where: short stacking energy: -135.891 Base-Backbone interact. energy: 1.153 local terms energy: -145.589181 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -458.748153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.748153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.528512 (E_RNA) where: Base-Base interactions energy: -319.146 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.093 local terms energy: -145.290366 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -432.303138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.303138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.451216 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -130.113 Base-Backbone interact. energy: 0.056 local terms energy: -133.066541 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 6.148 (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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -440.376674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.376674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.565638 (E_RNA) where: Base-Base interactions energy: -297.540 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.043 local terms energy: -148.983096 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. 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: -380.893292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.893292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.037300 (E_RNA) where: Base-Base interactions energy: -272.047 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.601 local terms energy: -121.389521 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -327.711261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.711261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.307397 (E_RNA) where: Base-Base interactions energy: -212.960 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.042 local terms energy: -126.305555 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 11.596 (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: 415 Temperature: 0.900000 Total energy: -484.170950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.170950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514393 (E_RNA) where: Base-Base interactions energy: -335.444 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.496 local terms energy: -153.678323 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -478.182984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.182984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.443925 (E_RNA) where: Base-Base interactions energy: -329.219 where: short stacking energy: -135.938 Base-Backbone interact. energy: -0.588 local terms energy: -152.636694 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 4.261 (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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -467.469754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.469754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.845818 (E_RNA) where: Base-Base interactions energy: -320.078 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.001 local terms energy: -152.766742 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 5.376 (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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -459.724084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.724084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.355865 (E_RNA) where: Base-Base interactions energy: -312.585 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.173 local terms energy: -151.597905 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -461.052254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.052254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.167836 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.575 local terms energy: -151.383158 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -45.224 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -454.469414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.858706 (E_RNA) where: Base-Base interactions energy: -324.186 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.134 local terms energy: -135.539371 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -48.356 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -430.536472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.536472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.099129 (E_RNA) where: Base-Base interactions energy: -300.521 where: short stacking energy: -132.204 Base-Backbone interact. energy: -0.414 local terms energy: -139.164000 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -433.379120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.379120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.159380 (E_RNA) where: Base-Base interactions energy: -292.095 where: short stacking energy: -133.637 Base-Backbone interact. energy: -0.293 local terms energy: -146.770640 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -364.621968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.621968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.437770 (E_RNA) where: Base-Base interactions energy: -270.155 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.540 local terms energy: -106.786376 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 12.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -288.148835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.148835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.279992 (E_RNA) where: Base-Base interactions energy: -191.189 where: short stacking energy: -97.218 Base-Backbone interact. energy: 0.131 local terms energy: -115.221845 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 18.131 (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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -496.211369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.211369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.184186 (E_RNA) where: Base-Base interactions energy: -338.724 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.242 local terms energy: -163.217213 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 5.973 (S_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: 416 Temperature: 0.950000 Total energy: -471.405786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.405786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.178313 (E_RNA) where: Base-Base interactions energy: -328.081 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.425 local terms energy: -149.672360 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -43.645 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -472.036163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.036163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.573782 (E_RNA) where: Base-Base interactions energy: -316.987 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.164 local terms energy: -159.422115 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 4.538 (S_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: 416 Temperature: 1.050000 Total energy: -467.249750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.249750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.792284 (E_RNA) where: Base-Base interactions energy: -330.216 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.003 local terms energy: -142.573733 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 5.543 (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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -467.784856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.784856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.995700 (E_RNA) where: Base-Base interactions energy: -318.180 where: short stacking energy: -141.080 Base-Backbone interact. energy: 0.234 local terms energy: -155.049760 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -445.571833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.571833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.628612 (E_RNA) where: Base-Base interactions energy: -309.362 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.350 local terms energy: -140.916943 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -416.643984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.643984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.560305 (E_RNA) where: Base-Base interactions energy: -298.027 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.000 local terms energy: -129.532770 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -437.745846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.745846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.456289 (E_RNA) where: Base-Base interactions energy: -293.822 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.312 local terms energy: -149.322621 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -397.740634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.740634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.307009 (E_RNA) where: Base-Base interactions energy: -274.800 where: short stacking energy: -125.338 Base-Backbone interact. energy: 0.725 local terms energy: -136.494686 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -349.654838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.654838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025828 (E_RNA) where: Base-Base interactions energy: -246.023 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.016 local terms energy: -125.987396 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 22.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -492.206776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.206776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.479788 (E_RNA) where: Base-Base interactions energy: -342.534 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.818 local terms energy: -156.128180 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -479.621941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.621941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.667122 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.016 local terms energy: -146.133202 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.984 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -453.325924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.325924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.581675 (E_RNA) where: Base-Base interactions energy: -312.272 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.043 local terms energy: -145.267190 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 4.256 (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: 417 Temperature: 1.050000 Total energy: -467.454442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.454442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.220430 (E_RNA) where: Base-Base interactions energy: -320.663 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.491 local terms energy: -152.066654 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -475.295773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.295773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.865466 (E_RNA) where: Base-Base interactions energy: -326.149 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.003 local terms energy: -154.713384 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -47.019 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: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -438.489374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.489374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.098777 (E_RNA) where: Base-Base interactions energy: -303.722 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.158 local terms energy: -143.218843 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 8.609 (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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -435.547851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.547851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.962288 (E_RNA) where: Base-Base interactions energy: -301.880 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.025 local terms energy: -138.057723 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -45.451 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -428.357501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.357501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.493775 (E_RNA) where: Base-Base interactions energy: -298.764 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.014 local terms energy: -136.681846 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -430.298021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.298021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.017349 (E_RNA) where: Base-Base interactions energy: -303.530 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.001 local terms energy: -132.487123 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -342.142126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.142126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.835296 (E_RNA) where: Base-Base interactions energy: -245.219 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.253 local terms energy: -113.363030 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 16.693 (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: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -495.527485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.527485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196510 (E_RNA) where: Base-Base interactions energy: -340.034 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.829 local terms energy: -160.333696 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -484.188599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.188599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386827 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.312 local terms energy: -165.449516 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 6.198 (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: 418 Temperature: 1.000000 Total energy: -459.444175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.655854 (E_RNA) where: Base-Base interactions energy: -312.304 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.742 local terms energy: -153.609516 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -468.743032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.743032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.165066 (E_RNA) where: Base-Base interactions energy: -333.190 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.003 local terms energy: -141.972467 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -463.804372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.804372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877010 (E_RNA) where: Base-Base interactions energy: -313.623 where: short stacking energy: -120.642 Base-Backbone interact. energy: 0.183 local terms energy: -156.436426 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -415.399431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.399431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.543480 (E_RNA) where: Base-Base interactions energy: -292.961 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.068 local terms energy: -133.127713 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -446.718698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.718698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.257483 (E_RNA) where: Base-Base interactions energy: -310.782 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.576 local terms energy: -142.115969 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -421.526921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.248102 (E_RNA) where: Base-Base interactions energy: -291.950 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.590 local terms energy: -137.707787 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -412.591040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.591040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536653 (E_RNA) where: Base-Base interactions energy: -299.188 where: short stacking energy: -122.335 Base-Backbone interact. energy: -0.869 local terms energy: -116.479182 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -326.093290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.093290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.877249 (E_RNA) where: Base-Base interactions energy: -217.532 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.010 local terms energy: -128.334811 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 19.784 (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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -496.539973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.539973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.291937 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.001 local terms energy: -158.996923 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -469.500000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.500000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.125276 (E_RNA) where: Base-Base interactions energy: -326.148 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.391 local terms energy: -148.586442 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 5.625 (S_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: 419 Temperature: 1.000000 Total energy: -473.924936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.924936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.820574 (E_RNA) where: Base-Base interactions energy: -330.918 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.001 local terms energy: -148.901896 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -457.467293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.467293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.476152 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.188 local terms energy: -151.790246 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -475.340469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.213624 (E_RNA) where: Base-Base interactions energy: -335.721 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.008 local terms energy: -145.484666 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 5.873 (S_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: 419 Temperature: 1.150000 Total energy: -451.240965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.240965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.931254 (E_RNA) where: Base-Base interactions energy: -313.970 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.063 local terms energy: -142.898227 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -405.450170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.450170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.108225 (E_RNA) where: Base-Base interactions energy: -278.818 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.914 local terms energy: -138.376319 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -425.019174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.019174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.450808 (E_RNA) where: Base-Base interactions energy: -299.462 where: short stacking energy: -139.519 Base-Backbone interact. energy: 0.215 local terms energy: -137.203895 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 11.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -399.280334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.280334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.807827 (E_RNA) where: Base-Base interactions energy: -289.307 where: short stacking energy: -119.648 Base-Backbone interact. energy: -0.452 local terms energy: -114.048346 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -379.251686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.251686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.664268 (E_RNA) where: Base-Base interactions energy: -266.216 where: short stacking energy: -111.315 Base-Backbone interact. energy: -0.001 local terms energy: -126.276580 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -493.957058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.957058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870007 (E_RNA) where: Base-Base interactions energy: -340.961 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.000 local terms energy: -157.908970 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 4.913 (S_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: -474.300895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.300895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.060147 (E_RNA) where: Base-Base interactions energy: -325.256 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.024 local terms energy: -154.779830 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -474.809265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.809265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.085093 (E_RNA) where: Base-Base interactions energy: -324.668 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.001 local terms energy: -156.416019 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -455.335656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.335656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.437311 (E_RNA) where: Base-Base interactions energy: -312.430 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.413 local terms energy: -150.707523 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -463.062124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.062124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.326947 (E_RNA) where: Base-Base interactions energy: -322.101 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.813 local terms energy: -145.020053 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -451.479996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.479996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.587956 (E_RNA) where: Base-Base interactions energy: -314.030 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.575 local terms energy: -141.983060 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 5.108 (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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -430.699380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.699380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.563972 (E_RNA) where: Base-Base interactions energy: -312.107 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.334 local terms energy: -124.122796 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -387.493904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.493904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.696624 (E_RNA) where: Base-Base interactions energy: -266.723 where: short stacking energy: -122.382 Base-Backbone interact. energy: 1.249 local terms energy: -132.222906 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 10.203 (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: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -410.170175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.170175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.659411 (E_RNA) where: Base-Base interactions energy: -296.266 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.002 local terms energy: -127.572763 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 13.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -391.710402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.710402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508442 (E_RNA) where: Base-Base interactions energy: -274.706 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.537 local terms energy: -121.265565 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -496.221331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.221331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864772 (E_RNA) where: Base-Base interactions energy: -336.814 where: short stacking energy: -151.205 Base-Backbone interact. energy: 1.528 local terms energy: -165.578343 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -479.955437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.485754 (E_RNA) where: Base-Base interactions energy: -337.310 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.087 local terms energy: -149.089225 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -480.037442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.037442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.636327 (E_RNA) where: Base-Base interactions energy: -333.351 where: short stacking energy: -143.975 Base-Backbone interact. energy: -1.181 local terms energy: -150.103792 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 4.599 (S_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: 421 Temperature: 1.050000 Total energy: -468.782620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.782620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209300 (E_RNA) where: Base-Base interactions energy: -324.008 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.005 local terms energy: -152.195396 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -450.924213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.924213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826240 (E_RNA) where: Base-Base interactions energy: -314.073 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.587 local terms energy: -148.312147 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -444.852176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.852176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.855412 (E_RNA) where: Base-Base interactions energy: -306.843 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.005 local terms energy: -143.008164 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -430.183981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.183981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.067614 (E_RNA) where: Base-Base interactions energy: -301.200 where: short stacking energy: -125.325 Base-Backbone interact. energy: -0.743 local terms energy: -134.124912 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 5.884 (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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -424.646090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.646090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.585187 (E_RNA) where: Base-Base interactions energy: -300.452 where: short stacking energy: -131.682 Base-Backbone interact. energy: -0.001 local terms energy: -136.068648 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -344.776395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.776395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.916215 (E_RNA) where: Base-Base interactions energy: -246.276 where: short stacking energy: -102.747 Base-Backbone interact. energy: -0.124 local terms energy: -108.236562 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -356.747383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.747383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.104829 (E_RNA) where: Base-Base interactions energy: -245.967 where: short stacking energy: -108.359 Base-Backbone interact. energy: -0.063 local terms energy: -120.075208 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 9.357 (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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -492.294095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.294095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330443 (E_RNA) where: Base-Base interactions energy: -341.853 where: short stacking energy: -145.124 Base-Backbone interact. energy: -1.025 local terms energy: -155.452399 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -473.736757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.736757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.625765 (E_RNA) where: Base-Base interactions energy: -321.015 where: short stacking energy: -136.974 Base-Backbone interact. energy: 0.346 local terms energy: -159.957048 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -479.371332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835390 (E_RNA) where: Base-Base interactions energy: -332.790 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.002 local terms energy: -152.297842 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -470.794186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.794186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.700309 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.357 local terms energy: -154.083807 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -440.354963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.354963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.420046 (E_RNA) where: Base-Base interactions energy: -307.252 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.937 local terms energy: -138.231719 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -453.672433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.672433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.177843 (E_RNA) where: Base-Base interactions energy: -312.935 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.000 local terms energy: -146.241962 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 5.505 (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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -439.078040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.078040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.634327 (E_RNA) where: Base-Base interactions energy: -300.132 where: short stacking energy: -127.759 Base-Backbone interact. energy: -0.593 local terms energy: -142.909685 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -412.369563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.369563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.914752 (E_RNA) where: Base-Base interactions energy: -288.366 where: short stacking energy: -113.531 Base-Backbone interact. energy: -0.005 local terms energy: -136.544218 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -373.977796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.977796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.908863 (E_RNA) where: Base-Base interactions energy: -267.599 where: short stacking energy: -107.013 Base-Backbone interact. energy: -0.824 local terms energy: -119.543886 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 12.931 (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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -350.987878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.987878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.652807 (E_RNA) where: Base-Base interactions energy: -234.412 where: short stacking energy: -108.147 Base-Backbone interact. energy: -1.054 local terms energy: -125.687336 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -488.345347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.345347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.704021 (E_RNA) where: Base-Base interactions energy: -340.546 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.003 local terms energy: -152.306752 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 4.359 (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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -486.055920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.055920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.929554 (E_RNA) where: Base-Base interactions energy: -335.875 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.000 local terms energy: -154.054180 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 3.874 (S_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: 423 Temperature: 1.000000 Total energy: -480.535725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.535725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.234670 (E_RNA) where: Base-Base interactions energy: -323.825 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.436 local terms energy: -161.973333 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -465.626260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.626260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164511 (E_RNA) where: Base-Base interactions energy: -322.543 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.053 local terms energy: -147.569169 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 4.538 (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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -433.226372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.226372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.915019 (E_RNA) where: Base-Base interactions energy: -305.950 where: short stacking energy: -134.166 Base-Backbone interact. energy: -1.314 local terms energy: -135.650805 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 9.689 (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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -458.945312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.945312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.154803 (E_RNA) where: Base-Base interactions energy: -308.537 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.218 local terms energy: -155.398934 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -431.344792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.344792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.544747 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -128.837 Base-Backbone interact. energy: 2.659 local terms energy: -139.257921 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -415.663907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.663907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.970564 (E_RNA) where: Base-Base interactions energy: -297.974 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.002 local terms energy: -130.013777 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 11.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -340.058635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.058635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.922932 (E_RNA) where: Base-Base interactions energy: -233.326 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.276 local terms energy: -125.951264 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 15.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -333.222620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.222620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.287966 (E_RNA) where: Base-Base interactions energy: -234.560 where: short stacking energy: -97.582 Base-Backbone interact. energy: 0.633 local terms energy: -107.668658 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -494.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.391704 (E_RNA) where: Base-Base interactions energy: -337.653 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.172 local terms energy: -162.372228 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -477.416525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.416525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.286973 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.003 local terms energy: -151.992659 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -486.970195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.970195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.213141 (E_RNA) where: Base-Base interactions energy: -331.442 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.622 local terms energy: -160.149908 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 5.243 (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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -464.171837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.171837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.630570 (E_RNA) where: Base-Base interactions energy: -327.324 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.000 local terms energy: -143.306656 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 6.459 (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: 424 Temperature: 1.100000 Total energy: -457.973654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.973654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.628187 (E_RNA) where: Base-Base interactions energy: -315.836 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.642 local terms energy: -146.150018 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -451.991209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.442059 (E_RNA) where: Base-Base interactions energy: -319.337 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.579 local terms energy: -138.525882 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -436.130529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.130529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.929737 (E_RNA) where: Base-Base interactions energy: -294.093 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.792 local terms energy: -147.044707 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -416.854507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.854507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.107880 (E_RNA) where: Base-Base interactions energy: -287.449 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.314 local terms energy: -138.885635 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -343.926575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.926575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.449229 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.295 local terms energy: -102.262662 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -336.009188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.009188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.460146 (E_RNA) where: Base-Base interactions energy: -243.769 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.369 local terms energy: -107.327643 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 14.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -498.981213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.981213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.950480 (E_RNA) where: Base-Base interactions energy: -343.222 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.002 local terms energy: -162.824277 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -481.223867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.223867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.555038 (E_RNA) where: Base-Base interactions energy: -327.423 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.004 local terms energy: -159.127762 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -482.317221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.317221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.993413 (E_RNA) where: Base-Base interactions energy: -335.945 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.003 local terms energy: -153.056436 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -459.144827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.144827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.775955 (E_RNA) where: Base-Base interactions energy: -317.317 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.001 local terms energy: -146.457823 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -465.535344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.535344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.480719 (E_RNA) where: Base-Base interactions energy: -331.701 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.017 local terms energy: -140.762456 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -450.907973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.907973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.314784 (E_RNA) where: Base-Base interactions energy: -302.368 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.005 local terms energy: -153.942234 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -427.473250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.473250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.570093 (E_RNA) where: Base-Base interactions energy: -297.039 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.937 local terms energy: -136.593957 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -419.201880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.201880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.923327 (E_RNA) where: Base-Base interactions energy: -293.802 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.020 local terms energy: -137.101208 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 11.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -359.198025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.198025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.693295 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.133 local terms energy: -107.295513 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -332.028833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.028833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.926160 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -98.244 Base-Backbone interact. energy: 0.669 local terms energy: -106.976732 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -495.684546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.841697 (E_RNA) where: Base-Base interactions energy: -333.648 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.001 local terms energy: -167.192896 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -496.123811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.123811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.572326 (E_RNA) where: Base-Base interactions energy: -339.402 where: short stacking energy: -143.338 Base-Backbone interact. energy: 0.308 local terms energy: -162.478938 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -482.519816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.519816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.940689 (E_RNA) where: Base-Base interactions energy: -335.407 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.165 local terms energy: -152.367892 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -474.162607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.162607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.596125 (E_RNA) where: Base-Base interactions energy: -337.583 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.017 local terms energy: -141.996482 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -449.612782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.612782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.316712 (E_RNA) where: Base-Base interactions energy: -311.576 where: short stacking energy: -125.003 Base-Backbone interact. energy: -0.153 local terms energy: -144.587294 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -439.341277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.341277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.830252 (E_RNA) where: Base-Base interactions energy: -309.140 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.533 local terms energy: -135.156761 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -424.250041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.250041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.232879 (E_RNA) where: Base-Base interactions energy: -311.973 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.018 local terms energy: -123.241953 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 10.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -407.148708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.148708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.731777 (E_RNA) where: Base-Base interactions energy: -295.590 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.310 local terms energy: -116.832154 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -375.147409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.147409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.550203 (E_RNA) where: Base-Base interactions energy: -262.103 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.598 local terms energy: -120.142557 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -356.512406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.512406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.757682 (E_RNA) where: Base-Base interactions energy: -256.318 where: short stacking energy: -106.411 Base-Backbone interact. energy: -0.188 local terms energy: -111.252296 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -495.889709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.889709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685965 (E_RNA) where: Base-Base interactions energy: -338.965 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.732 local terms energy: -164.002749 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -486.013445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.752510 (E_RNA) where: Base-Base interactions energy: -336.874 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.791 local terms energy: -154.973144 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -480.531882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.698403 (E_RNA) where: Base-Base interactions energy: -322.444 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.991 local terms energy: -162.264003 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -476.689156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.689156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970513 (E_RNA) where: Base-Base interactions energy: -341.362 where: short stacking energy: -148.904 Base-Backbone interact. energy: -1.166 local terms energy: -138.442717 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -459.775956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496995 (E_RNA) where: Base-Base interactions energy: -318.926 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.000 local terms energy: -145.570580 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -444.935190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.935190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120088 (E_RNA) where: Base-Base interactions energy: -298.901 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.577 local terms energy: -155.642777 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -417.207683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.207683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.957951 (E_RNA) where: Base-Base interactions energy: -293.945 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.326 local terms energy: -134.686988 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 11.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -434.198236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.198236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.239895 (E_RNA) where: Base-Base interactions energy: -298.534 where: short stacking energy: -127.623 Base-Backbone interact. energy: -0.004 local terms energy: -140.701940 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -352.600219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.600219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.711662 (E_RNA) where: Base-Base interactions energy: -242.839 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.574 local terms energy: -124.489665 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -358.770432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.770432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579776 (E_RNA) where: Base-Base interactions energy: -243.896 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.369 local terms energy: -125.728913 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -490.902678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.902678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733197 (E_RNA) where: Base-Base interactions energy: -345.078 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.002 local terms energy: -155.274352 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -477.803182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.803182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.088904 (E_RNA) where: Base-Base interactions energy: -336.501 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.009 local terms energy: -147.592973 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -483.568411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.568411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.360045 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.571 local terms energy: -158.140207 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -476.817637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.817637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.504293 (E_RNA) where: Base-Base interactions energy: -335.010 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.002 local terms energy: -147.491844 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -452.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.155666 (E_RNA) where: Base-Base interactions energy: -317.277 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.896 local terms energy: -138.982677 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -433.174977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.174977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.110492 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.244 local terms energy: -140.809377 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -429.500362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.500362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.662392 (E_RNA) where: Base-Base interactions energy: -297.865 where: short stacking energy: -130.417 Base-Backbone interact. energy: -1.247 local terms energy: -138.550712 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -418.846964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.846964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.803821 (E_RNA) where: Base-Base interactions energy: -301.340 where: short stacking energy: -134.944 Base-Backbone interact. energy: -0.000 local terms energy: -131.463466 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 13.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -319.090218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.090218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.945392 (E_RNA) where: Base-Base interactions energy: -217.636 where: short stacking energy: -108.177 Base-Backbone interact. energy: -0.034 local terms energy: -114.275596 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 12.855 (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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -350.442037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.442037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.741431 (E_RNA) where: Base-Base interactions energy: -245.345 where: short stacking energy: -118.724 Base-Backbone interact. energy: -0.226 local terms energy: -120.170831 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 15.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -486.146280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.146280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.344445 (E_RNA) where: Base-Base interactions energy: -340.573 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.564 local terms energy: -152.428948 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -485.534116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.534116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.268930 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.911 local terms energy: -158.820779 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -480.521220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.521220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.556468 (E_RNA) where: Base-Base interactions energy: -331.857 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.000 local terms energy: -153.982218 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -461.127497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.127497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.944313 (E_RNA) where: Base-Base interactions energy: -324.577 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.290 local terms energy: -142.076838 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -46.386 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: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -466.711051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.711051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.013396 (E_RNA) where: Base-Base interactions energy: -325.155 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.000 local terms energy: -146.858385 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -462.224736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.224736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.900723 (E_RNA) where: Base-Base interactions energy: -318.518 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.000 local terms energy: -148.382141 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 4.676 (S_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: 429 Temperature: 1.200000 Total energy: -440.942466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.942466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.346946 (E_RNA) where: Base-Base interactions energy: -310.321 where: short stacking energy: -129.933 Base-Backbone interact. energy: 0.589 local terms energy: -136.614489 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -417.482367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.482367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.601135 (E_RNA) where: Base-Base interactions energy: -284.132 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.452 local terms energy: -148.017420 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 15.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -366.181816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.181816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.910226 (E_RNA) where: Base-Base interactions energy: -253.047 where: short stacking energy: -118.790 Base-Backbone interact. energy: -0.595 local terms energy: -124.267969 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 11.728 (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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -395.206304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.206304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.598807 (E_RNA) where: Base-Base interactions energy: -269.077 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.592 local terms energy: -130.930411 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -496.485560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.485560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.284373 (E_RNA) where: Base-Base interactions energy: -343.971 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.127 local terms energy: -159.185863 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -483.031684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981279 (E_RNA) where: Base-Base interactions energy: -335.072 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.104 local terms energy: -153.999545 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -467.780403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.780403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.822164 (E_RNA) where: Base-Base interactions energy: -335.560 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.691 local terms energy: -137.570732 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -474.234020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.234020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.854064 (E_RNA) where: Base-Base interactions energy: -335.351 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.216 local terms energy: -145.286800 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -451.203629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.203629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.553635 (E_RNA) where: Base-Base interactions energy: -316.572 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.092 local terms energy: -140.888884 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -46.291 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: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -450.116701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.116701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.895529 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.004 local terms energy: -136.328657 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -438.795781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.795781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035096 (E_RNA) where: Base-Base interactions energy: -307.802 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.019 local terms energy: -135.213896 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -438.515723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.515723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.215602 (E_RNA) where: Base-Base interactions energy: -315.111 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.001 local terms energy: -136.103970 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -417.611684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.611684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.433195 (E_RNA) where: Base-Base interactions energy: -286.245 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.801 local terms energy: -139.387897 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -360.903680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.381382 (E_RNA) where: Base-Base interactions energy: -244.195 where: short stacking energy: -111.047 Base-Backbone interact. energy: -0.190 local terms energy: -126.996739 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 10.478 (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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -502.394111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.394111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.680831 (E_RNA) where: Base-Base interactions energy: -340.383 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.000 local terms energy: -167.297108 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -474.772949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.772949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.877032 (E_RNA) where: Base-Base interactions energy: -323.632 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.000 local terms energy: -156.244584 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -472.838060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.838060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.458614 (E_RNA) where: Base-Base interactions energy: -324.401 where: short stacking energy: -132.620 Base-Backbone interact. energy: -0.056 local terms energy: -153.120052 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -473.611343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.263140 (E_RNA) where: Base-Base interactions energy: -318.726 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.536126 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -451.539907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.539907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.918398 (E_RNA) where: Base-Base interactions energy: -305.630 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.009 local terms energy: -151.295119 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -443.204967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.204967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.226445 (E_RNA) where: Base-Base interactions energy: -309.745 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.414 local terms energy: -139.067245 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -441.077498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.077498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.194997 (E_RNA) where: Base-Base interactions energy: -302.683 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.457 local terms energy: -142.055811 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -440.575189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.575189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143693 (E_RNA) where: Base-Base interactions energy: -305.305 where: short stacking energy: -135.383 Base-Backbone interact. energy: -0.000 local terms energy: -146.838553 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 11.569 (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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -421.010190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.010190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.220119 (E_RNA) where: Base-Base interactions energy: -286.338 where: short stacking energy: -127.824 Base-Backbone interact. energy: -0.293 local terms energy: -139.822131 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -331.985719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.985719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.533575 (E_RNA) where: Base-Base interactions energy: -235.880 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.113 local terms energy: -109.576808 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -504.570409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569838 (E_RNA) where: Base-Base interactions energy: -347.837 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.910 local terms energy: -161.010580 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -484.247241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.973316 (E_RNA) where: Base-Base interactions energy: -332.949 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.000 local terms energy: -156.023933 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -47.080 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -475.947808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.947808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.592102 (E_RNA) where: Base-Base interactions energy: -335.559 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.418 local terms energy: -144.615368 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -467.233593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.233593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.284461 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.399 local terms energy: -161.082586 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -475.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.093548 (E_RNA) where: Base-Base interactions energy: -319.883 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.017 local terms energy: -160.193707 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -445.933566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.933566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.637103 (E_RNA) where: Base-Base interactions energy: -313.665 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.000 local terms energy: -136.971976 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -427.490789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.490789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.798213 (E_RNA) where: Base-Base interactions energy: -304.142 where: short stacking energy: -130.979 Base-Backbone interact. energy: -0.002 local terms energy: -136.654763 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 13.307 (S_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: 432 Temperature: 1.250000 Total energy: -410.924572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.924572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.675000 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.008 local terms energy: -129.736248 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -378.745529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.092845 (E_RNA) where: Base-Base interactions energy: -267.307 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.010 local terms energy: -118.971443 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -356.452846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.452846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.275865 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.667 local terms energy: -111.881759 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -493.132633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.132633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.072182 (E_RNA) where: Base-Base interactions energy: -344.135 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.000 local terms energy: -155.235223 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -483.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.738118 (E_RNA) where: Base-Base interactions energy: -320.785 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.594 local terms energy: -170.125245 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -476.843895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.843895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.764775 (E_RNA) where: Base-Base interactions energy: -329.690 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.012 local terms energy: -152.062709 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 4.921 (S_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: 433 Temperature: 1.050000 Total energy: -470.390354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.390354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.575622 (E_RNA) where: Base-Base interactions energy: -331.562 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.871 local terms energy: -145.600274 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -468.453741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.453741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.974917 (E_RNA) where: Base-Base interactions energy: -323.634 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.041 local terms energy: -148.299590 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -450.603305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.603305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.482466 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.001 local terms energy: -139.645145 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 11.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -435.975581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.975581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.614661 (E_RNA) where: Base-Base interactions energy: -301.696 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.170 local terms energy: -140.748659 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 6.639 (S_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: 433 Temperature: 1.250000 Total energy: -418.205999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.205999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.275950 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -130.340 Base-Backbone interact. energy: -0.002 local terms energy: -128.469568 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -412.392484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.392484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.476356 (E_RNA) where: Base-Base interactions energy: -289.000 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.007 local terms energy: -129.469317 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -335.639857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.639857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.615153 (E_RNA) where: Base-Base interactions energy: -220.110 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.670 local terms energy: -125.258329 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -491.302822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.302822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.573516 (E_RNA) where: Base-Base interactions energy: -343.483 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.588 local terms energy: -153.062280 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -475.466020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.466020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.309517 (E_RNA) where: Base-Base interactions energy: -327.688 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.001 local terms energy: -152.620750 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 4.843 (S_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: 434 Temperature: 1.000000 Total energy: -477.583556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.583556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.590088 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.005 local terms energy: -149.428072 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -47.307 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -465.514090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.514090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.525312 (E_RNA) where: Base-Base interactions energy: -321.928 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.002 local terms energy: -149.595391 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -458.968302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.968302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.152593 (E_RNA) where: Base-Base interactions energy: -322.451 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.758 local terms energy: -150.279184 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 13.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -454.410042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.410042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.707785 (E_RNA) where: Base-Base interactions energy: -315.673 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.280 local terms energy: -143.754240 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -413.360654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.360654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.421418 (E_RNA) where: Base-Base interactions energy: -287.464 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.015 local terms energy: -135.167818 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -399.111370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.111370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.401820 (E_RNA) where: Base-Base interactions energy: -282.821 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.226 local terms energy: -122.354985 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -413.486926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.486926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.180869 (E_RNA) where: Base-Base interactions energy: -283.582 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.010 local terms energy: -134.589434 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -346.414046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.414046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.870846 (E_RNA) where: Base-Base interactions energy: -250.516 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.065 local terms energy: -111.024831 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 14.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -485.571189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.571189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.523937 (E_RNA) where: Base-Base interactions energy: -330.673 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.151 local terms energy: -159.148237 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -483.636587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.636587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.895879 (E_RNA) where: Base-Base interactions energy: -331.610 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.221 local terms energy: -156.065616 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 4.259 (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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -473.807367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.193248 (E_RNA) where: Base-Base interactions energy: -325.822 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.992 local terms energy: -153.834441 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -459.706544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.706544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.764272 (E_RNA) where: Base-Base interactions energy: -325.660 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.792 local terms energy: -145.311823 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 12.058 (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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -459.282986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.282986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.501904 (E_RNA) where: Base-Base interactions energy: -314.354 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.787 local terms energy: -150.360363 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 6.219 (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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -448.040728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.040728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.996901 (E_RNA) where: Base-Base interactions energy: -315.810 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.000 local terms energy: -138.186922 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 5.956 (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: 435 Temperature: 1.200000 Total energy: -402.091806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.091806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.127849 (E_RNA) where: Base-Base interactions energy: -285.791 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.010 local terms energy: -126.596734 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -430.687674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.687674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.047535 (E_RNA) where: Base-Base interactions energy: -303.588 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.007 local terms energy: -133.452581 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -390.924784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.924784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.309049 (E_RNA) where: Base-Base interactions energy: -281.696 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.393 local terms energy: -115.219505 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 6.384 (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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -362.764428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.764428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.369913 (E_RNA) where: Base-Base interactions energy: -258.263 where: short stacking energy: -96.283 Base-Backbone interact. energy: 0.762 local terms energy: -118.869633 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 13.605 (S_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: 436 Temperature: 0.900000 Total energy: -485.071988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.071988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008160 (E_RNA) where: Base-Base interactions energy: -335.663 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.278 local terms energy: -156.162150 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -490.380597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.380597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.691436 (E_RNA) where: Base-Base interactions energy: -337.546 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.916 local terms energy: -157.338003 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -465.084802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.084802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.650441 (E_RNA) where: Base-Base interactions energy: -323.479 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.001 local terms energy: -152.170718 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 10.566 (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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -468.118694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.118694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.178028 (E_RNA) where: Base-Base interactions energy: -329.004 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.027 local terms energy: -146.359641 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -460.138357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.787012 (E_RNA) where: Base-Base interactions energy: -326.071 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.016 local terms energy: -139.699971 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -442.374060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.374060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.010555 (E_RNA) where: Base-Base interactions energy: -319.345 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.001 local terms energy: -128.664360 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -430.546354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.546354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.991591 (E_RNA) where: Base-Base interactions energy: -301.532 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.556 local terms energy: -133.249020 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -420.811859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.811859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.965562 (E_RNA) where: Base-Base interactions energy: -283.255 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.110 local terms energy: -147.600222 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 10.154 (S_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: 436 Temperature: 1.300000 Total energy: -412.232120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.232120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.529767 (E_RNA) where: Base-Base interactions energy: -271.072 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.000 local terms energy: -145.458174 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -336.325684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.325684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.391007 (E_RNA) where: Base-Base interactions energy: -226.667 where: short stacking energy: -111.711 Base-Backbone interact. energy: 0.978 local terms energy: -122.290689 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -502.144042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.144042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424329 (E_RNA) where: Base-Base interactions energy: -336.032 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.173 local terms energy: -170.220054 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -477.780217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617106 (E_RNA) where: Base-Base interactions energy: -332.137 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.786 local terms energy: -148.693615 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -468.061225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.061225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.803201 (E_RNA) where: Base-Base interactions energy: -333.666 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.200 local terms energy: -147.936948 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 13.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -469.765836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.765836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.654459 (E_RNA) where: Base-Base interactions energy: -321.714 where: short stacking energy: -134.491 Base-Backbone interact. energy: -0.488 local terms energy: -152.452885 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -452.113985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.113985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239422 (E_RNA) where: Base-Base interactions energy: -313.834 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.173 local terms energy: -142.232453 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 4.125 (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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -440.149195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.149195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.478218 (E_RNA) where: Base-Base interactions energy: -314.043 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.158 local terms energy: -134.517036 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -432.616606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.616606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.215856 (E_RNA) where: Base-Base interactions energy: -297.036 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.537 local terms energy: -141.642803 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -410.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.227399 (E_RNA) where: Base-Base interactions energy: -297.488 where: short stacking energy: -127.526 Base-Backbone interact. energy: -0.945 local terms energy: -122.795015 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 10.418 (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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -423.015807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.015807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.634829 (E_RNA) where: Base-Base interactions energy: -295.266 where: short stacking energy: -121.243 Base-Backbone interact. energy: -0.377 local terms energy: -139.991313 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 12.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -369.754331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.754331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.404243 (E_RNA) where: Base-Base interactions energy: -258.039 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.453 local terms energy: -119.911965 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -494.522874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.522874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.105875 (E_RNA) where: Base-Base interactions energy: -331.769 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.001 local terms energy: -168.336176 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -477.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693539 (E_RNA) where: Base-Base interactions energy: -320.898 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.755 local terms energy: -160.040190 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -478.179336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.179336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.029879 (E_RNA) where: Base-Base interactions energy: -332.637 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.012 local terms energy: -151.818690 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -439.773112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.773112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.917789 (E_RNA) where: Base-Base interactions energy: -308.577 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.282 local terms energy: -142.058525 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -457.667794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953973 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.001 local terms energy: -140.499940 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 6.286 (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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -448.248388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.248388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.906670 (E_RNA) where: Base-Base interactions energy: -317.294 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.216 local terms energy: -137.396048 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 6.658 (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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -422.036858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.036858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.793240 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.001 local terms energy: -132.407665 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 9.756 (S_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: 438 Temperature: 1.250000 Total energy: -408.839305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.839305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.928204 (E_RNA) where: Base-Base interactions energy: -279.954 where: short stacking energy: -122.835 Base-Backbone interact. energy: -0.251 local terms energy: -134.723943 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 6.089 (S_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: 438 Temperature: 1.300000 Total energy: -389.114642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.114642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.158830 (E_RNA) where: Base-Base interactions energy: -267.843 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.384 local terms energy: -129.932372 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 9.044 (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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -422.576366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.576366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.610078 (E_RNA) where: Base-Base interactions energy: -296.781 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.930 local terms energy: -130.899731 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -496.023528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.023528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.731616 (E_RNA) where: Base-Base interactions energy: -341.317 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.324 local terms energy: -160.090499 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 5.708 (S_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: 439 Temperature: 0.950000 Total energy: -488.919132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.465728 (E_RNA) where: Base-Base interactions energy: -338.275 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.008 local terms energy: -158.182638 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 7.547 (S_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: 439 Temperature: 1.000000 Total energy: -471.753261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.753261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.076295 (E_RNA) where: Base-Base interactions energy: -324.194 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.382 local terms energy: -151.944687 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -475.154120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474098 (E_RNA) where: Base-Base interactions energy: -326.402 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.000 local terms energy: -154.072121 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 5.320 (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: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -442.260749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.260749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.363569 (E_RNA) where: Base-Base interactions energy: -305.182 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.001 local terms energy: -149.180379 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 12.103 (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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -436.918432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.918432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746434 (E_RNA) where: Base-Base interactions energy: -300.785 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.003 local terms energy: -143.958327 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 7.828 (S_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: -448.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.100105 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.248 local terms energy: -144.343548 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 5.820 (S_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: 439 Temperature: 1.250000 Total energy: -428.043177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.043177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.671484 (E_RNA) where: Base-Base interactions energy: -293.375 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.785 local terms energy: -142.569865 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -409.878963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.675151 (E_RNA) where: Base-Base interactions energy: -287.417 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.152 local terms energy: -129.106181 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -389.403082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.403082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.653533 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -121.860 Base-Backbone interact. energy: -0.010 local terms energy: -123.053349 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -490.977727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.977727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.929429 (E_RNA) where: Base-Base interactions energy: -342.598 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.000 local terms energy: -153.914369 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 4.952 (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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -485.881172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.881172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.105617 (E_RNA) where: Base-Base interactions energy: -343.693 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.197 local terms energy: -148.490602 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -475.934227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.934227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.643808 (E_RNA) where: Base-Base interactions energy: -340.419 where: short stacking energy: -154.683 Base-Backbone interact. energy: 0.328 local terms energy: -141.552580 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 5.710 (S_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: 440 Temperature: 1.050000 Total energy: -463.368370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.368370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.814434 (E_RNA) where: Base-Base interactions energy: -316.120 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.000 local terms energy: -151.694125 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -450.604563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.604563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.359001 (E_RNA) where: Base-Base interactions energy: -316.390 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.001 local terms energy: -144.968034 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 10.754 (S_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: 440 Temperature: 1.150000 Total energy: -425.328651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.328651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.536474 (E_RNA) where: Base-Base interactions energy: -291.130 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.278 local terms energy: -143.128017 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -431.979666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.979666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.112413 (E_RNA) where: Base-Base interactions energy: -296.695 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.149 local terms energy: -144.268415 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 9.133 (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: 440 Temperature: 1.250000 Total energy: -421.779398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.779398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.178337 (E_RNA) where: Base-Base interactions energy: -289.611 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.609 local terms energy: -137.959237 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 6.399 (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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -428.488560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.488560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.130268 (E_RNA) where: Base-Base interactions energy: -311.022 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.450 local terms energy: -122.658605 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -377.572180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.572180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.663498 (E_RNA) where: Base-Base interactions energy: -269.431 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.282 local terms energy: -119.355472 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -492.067896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.067896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.822187 (E_RNA) where: Base-Base interactions energy: -340.784 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.349 local terms energy: -157.003581 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -479.707682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697525 (E_RNA) where: Base-Base interactions energy: -331.626 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.027 local terms energy: -154.044635 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 5.990 (S_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: 441 Temperature: 1.000000 Total energy: -483.193930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.193930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.281465 (E_RNA) where: Base-Base interactions energy: -334.193 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.254 local terms energy: -154.926128 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -456.859849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.859849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191593 (E_RNA) where: Base-Base interactions energy: -312.239 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.721 local terms energy: -149.232081 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -450.290239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.290239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.559431 (E_RNA) where: Base-Base interactions energy: -316.908 where: short stacking energy: -129.730 Base-Backbone interact. energy: -0.757 local terms energy: -143.894570 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 11.269 (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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -444.976082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.976082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.671100 (E_RNA) where: Base-Base interactions energy: -302.244 where: short stacking energy: -128.274 Base-Backbone interact. energy: -0.001 local terms energy: -150.425970 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -49.750 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -395.431045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.431045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.478067 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -108.386 Base-Backbone interact. energy: 0.654 local terms energy: -127.479627 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -431.840064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.840064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.981425 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -139.102 Base-Backbone interact. energy: -0.166 local terms energy: -122.930547 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -418.306243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.306243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.073647 (E_RNA) where: Base-Base interactions energy: -291.641 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.001 local terms energy: -132.431898 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -363.700339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.700339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.445102 (E_RNA) where: Base-Base interactions energy: -251.463 where: short stacking energy: -117.638 Base-Backbone interact. energy: -0.547 local terms energy: -121.382404 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -484.963370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.963370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890970 (E_RNA) where: Base-Base interactions energy: -334.654 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.067 local terms energy: -156.169961 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -476.612838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.612838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.186216 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.389 local terms energy: -150.498619 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -478.202364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.202364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.804279 (E_RNA) where: Base-Base interactions energy: -330.079 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.497 local terms energy: -153.227595 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -463.291721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.291721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649943 (E_RNA) where: Base-Base interactions energy: -320.429 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.014 local terms energy: -147.207578 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -452.210095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.210095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843618 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.001 local terms energy: -149.904913 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -439.017896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.017896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.291517 (E_RNA) where: Base-Base interactions energy: -301.719 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.001 local terms energy: -146.571746 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -449.266248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.266248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.133927 (E_RNA) where: Base-Base interactions energy: -313.804 where: short stacking energy: -143.153 Base-Backbone interact. energy: -1.015 local terms energy: -139.314928 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 4.868 (S_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: 442 Temperature: 1.250000 Total energy: -393.796273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.796273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.100480 (E_RNA) where: Base-Base interactions energy: -273.798 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.128 local terms energy: -125.173816 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -377.039769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.039769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.918896 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.342 local terms energy: -140.603450 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 14.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -398.898796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.898796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.081899 (E_RNA) where: Base-Base interactions energy: -289.603 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.001 local terms energy: -114.099690 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -489.066266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.066266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.604815 (E_RNA) where: Base-Base interactions energy: -328.381 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.122 local terms energy: -166.101643 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -489.315499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.125765 (E_RNA) where: Base-Base interactions energy: -329.979 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.022 local terms energy: -165.336683 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -463.263372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.263372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.489770 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.640 local terms energy: -144.569583 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -468.581074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.581074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.742246 (E_RNA) where: Base-Base interactions energy: -329.287 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.282 local terms energy: -145.740382 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -450.416167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.416167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.749268 (E_RNA) where: Base-Base interactions energy: -316.512 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.707 local terms energy: -144.314935 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -435.258080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.258080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.092465 (E_RNA) where: Base-Base interactions energy: -295.510 where: short stacking energy: -128.530 Base-Backbone interact. energy: -1.069 local terms energy: -145.513494 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -407.127913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.127913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.315808 (E_RNA) where: Base-Base interactions energy: -278.052 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.013 local terms energy: -142.226749 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 12.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -419.214849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.214849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.264238 (E_RNA) where: Base-Base interactions energy: -294.274 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.010 local terms energy: -131.980407 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -397.157046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.157046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907017 (E_RNA) where: Base-Base interactions energy: -280.577 where: short stacking energy: -113.286 Base-Backbone interact. energy: -1.329 local terms energy: -120.001467 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 4.750 (S_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: 443 Temperature: 1.350000 Total energy: -383.301102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.301102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.200170 (E_RNA) where: Base-Base interactions energy: -261.056 where: short stacking energy: -107.715 Base-Backbone interact. energy: -1.184 local terms energy: -128.960618 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -485.088959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.088959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290323 (E_RNA) where: Base-Base interactions energy: -333.363 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.004 local terms energy: -156.923794 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 5.201 (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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -481.021281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.021281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.612330 (E_RNA) where: Base-Base interactions energy: -333.479 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.370 local terms energy: -153.021439 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -465.262575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.262575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.737409 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.001 local terms energy: -145.710330 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 4.475 (S_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: 444 Temperature: 1.050000 Total energy: -468.875530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.875530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.842962 (E_RNA) where: Base-Base interactions energy: -322.913 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.005 local terms energy: -153.052747 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -448.145306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.145306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.486594 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -139.153 Base-Backbone interact. energy: -0.321 local terms energy: -130.108648 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -441.376338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.376338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.012085 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.001 local terms energy: -142.110355 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -443.267925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.267925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.948113 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.429 local terms energy: -141.966544 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -417.159334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.159334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.020535 (E_RNA) where: Base-Base interactions energy: -299.285 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.999 local terms energy: -128.736998 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -380.420452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.420452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.839376 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.143 local terms energy: -126.754048 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 12.419 (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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -370.602274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.602274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.517636 (E_RNA) where: Base-Base interactions energy: -262.423 where: short stacking energy: -117.852 Base-Backbone interact. energy: -0.131 local terms energy: -117.963634 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -489.090388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.090388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.109141 (E_RNA) where: Base-Base interactions energy: -325.081 where: short stacking energy: -148.332 Base-Backbone interact. energy: -1.452 local terms energy: -168.576367 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 6.019 (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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -477.827112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.500417 (E_RNA) where: Base-Base interactions energy: -332.249 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.200 local terms energy: -151.050834 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -473.678884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.678884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699265 (E_RNA) where: Base-Base interactions energy: -323.445 where: short stacking energy: -142.536 Base-Backbone interact. energy: -1.151 local terms energy: -154.310480 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -477.081798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.081798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.372325 (E_RNA) where: Base-Base interactions energy: -331.499 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.414 local terms energy: -150.917759 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -446.863711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.863711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.666695 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.784 local terms energy: -144.710296 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -432.675670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.675670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.090914 (E_RNA) where: Base-Base interactions energy: -290.770 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.239 local terms energy: -148.081638 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 6.415 (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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -422.350394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.350394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.546776 (E_RNA) where: Base-Base interactions energy: -294.649 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.160 local terms energy: -133.737657 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -413.944457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.944457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.708994 (E_RNA) where: Base-Base interactions energy: -305.238 where: short stacking energy: -124.288 Base-Backbone interact. energy: -0.006 local terms energy: -123.077422 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 12.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -367.314818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.314818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.320923 (E_RNA) where: Base-Base interactions energy: -248.865 where: short stacking energy: -111.388 Base-Backbone interact. energy: -1.531 local terms energy: -126.924142 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 10.006 (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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -348.702608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.833765 (E_RNA) where: Base-Base interactions energy: -249.198 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.042 local terms energy: -105.594473 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -497.293041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.293041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.899414 (E_RNA) where: Base-Base interactions energy: -345.010 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.230 local terms energy: -158.659939 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -484.190265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.190265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.144903 (E_RNA) where: Base-Base interactions energy: -331.122 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.217 local terms energy: -157.805727 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -479.324534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.324534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056676 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.001 local terms energy: -146.786747 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 5.732 (S_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: 446 Temperature: 1.050000 Total energy: -473.483977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.037997 (E_RNA) where: Base-Base interactions energy: -318.659 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.014 local terms energy: -161.142554 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -437.085297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.085297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.779904 (E_RNA) where: Base-Base interactions energy: -295.759 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.336 local terms energy: -146.684560 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -447.205512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.205512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.649946 (E_RNA) where: Base-Base interactions energy: -307.469 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.009 local terms energy: -145.171426 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -44.304 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -413.626021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.626021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.549063 (E_RNA) where: Base-Base interactions energy: -297.256 where: short stacking energy: -127.455 Base-Backbone interact. energy: -1.017 local terms energy: -127.275569 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 11.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -425.005770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.005770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.854949 (E_RNA) where: Base-Base interactions energy: -292.919 where: short stacking energy: -125.433 Base-Backbone interact. energy: -0.648 local terms energy: -143.943779 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -402.168330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.168330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.013119 (E_RNA) where: Base-Base interactions energy: -281.932 where: short stacking energy: -116.565 Base-Backbone interact. energy: 0.171 local terms energy: -125.252572 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -361.397962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.397962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.677632 (E_RNA) where: Base-Base interactions energy: -244.198 where: short stacking energy: -118.671 Base-Backbone interact. energy: -1.256 local terms energy: -125.223182 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -495.123542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.382620 (E_RNA) where: Base-Base interactions energy: -348.156 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.005 local terms energy: -153.221777 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 6.259 (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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -483.849286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.849286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.689515 (E_RNA) where: Base-Base interactions energy: -332.960 where: short stacking energy: -134.956 Base-Backbone interact. energy: -0.296 local terms energy: -157.433962 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -482.904201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.904201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256960 (E_RNA) where: Base-Base interactions energy: -336.936 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.001 local terms energy: -151.320581 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -470.765336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.765336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.223331 (E_RNA) where: Base-Base interactions energy: -324.062 where: short stacking energy: -146.867 Base-Backbone interact. energy: -1.064 local terms energy: -152.346127 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -434.782558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.782558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.845945 (E_RNA) where: Base-Base interactions energy: -297.241 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.388 local terms energy: -143.217218 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -431.248402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.248402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.761932 (E_RNA) where: Base-Base interactions energy: -300.145 where: short stacking energy: -137.441 Base-Backbone interact. energy: -0.001 local terms energy: -137.494699 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -423.158796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.158796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.422773 (E_RNA) where: Base-Base interactions energy: -302.343 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.601 local terms energy: -134.334970 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 12.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -417.895318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.895318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.578478 (E_RNA) where: Base-Base interactions energy: -280.850 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.890 local terms energy: -146.838614 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 10.683 (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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -391.433340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.433340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.624442 (E_RNA) where: Base-Base interactions energy: -290.307 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.412 local terms energy: -105.905190 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 5.191 (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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -387.700846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.700846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.443857 (E_RNA) where: Base-Base interactions energy: -268.047 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.003 local terms energy: -129.394080 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 9.743 (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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -501.058654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.597995 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.742 local terms energy: -167.553148 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -485.347180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.347180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.566723 (E_RNA) where: Base-Base interactions energy: -333.124 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.222 local terms energy: -159.220097 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -46.694 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -480.478639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.478639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.356231 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -147.606 Base-Backbone interact. energy: -1.213 local terms energy: -158.898166 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -472.057375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.852248 (E_RNA) where: Base-Base interactions energy: -332.668 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.385 local terms energy: -144.922830 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -445.265391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.265391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.541345 (E_RNA) where: Base-Base interactions energy: -313.225 where: short stacking energy: -136.947 Base-Backbone interact. energy: -0.098 local terms energy: -138.218019 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -415.315745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.315745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.758563 (E_RNA) where: Base-Base interactions energy: -289.201 where: short stacking energy: -127.090 Base-Backbone interact. energy: -2.217 local terms energy: -132.340946 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -429.907848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.907848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.710583 (E_RNA) where: Base-Base interactions energy: -299.360 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.012 local terms energy: -138.338096 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 7.803 (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: 448 Temperature: 1.250000 Total energy: -417.077059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.077059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.869905 (E_RNA) where: Base-Base interactions energy: -294.498 where: short stacking energy: -121.040 Base-Backbone interact. energy: 0.410 local terms energy: -134.782180 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 11.793 (S_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: -414.084178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.084178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.354448 (E_RNA) where: Base-Base interactions energy: -288.666 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.291 local terms energy: -130.675330 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -392.346231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.257681 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.277 local terms energy: -132.792638 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -494.237430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.237430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.686320 (E_RNA) where: Base-Base interactions energy: -343.830 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.237 local terms energy: -156.619549 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -486.789649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.789649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620196 (E_RNA) where: Base-Base interactions energy: -327.514 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.417 local terms energy: -164.714773 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -481.137042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.137042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.841158 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.291 local terms energy: -152.458949 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -454.802751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.366156 (E_RNA) where: Base-Base interactions energy: -304.787 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.007 local terms energy: -154.795843 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -444.408789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.408789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.433226 (E_RNA) where: Base-Base interactions energy: -319.648 where: short stacking energy: -133.597 Base-Backbone interact. energy: -0.025 local terms energy: -129.760449 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -432.883441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.883441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.086039 (E_RNA) where: Base-Base interactions energy: -308.668 where: short stacking energy: -130.475 Base-Backbone interact. energy: -0.062 local terms energy: -130.356138 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -418.015760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.015760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.762946 (E_RNA) where: Base-Base interactions energy: -303.241 where: short stacking energy: -127.396 Base-Backbone interact. energy: -1.225 local terms energy: -118.296982 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -425.258723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.258723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.713693 (E_RNA) where: Base-Base interactions energy: -304.776 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.001 local terms energy: -134.548801 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -388.003656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.003656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.960857 (E_RNA) where: Base-Base interactions energy: -278.019 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.738 local terms energy: -118.497826 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -375.950157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.950157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.053320 (E_RNA) where: Base-Base interactions energy: -241.889 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.142 local terms energy: -143.022707 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 9.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -489.193167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.193167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972544 (E_RNA) where: Base-Base interactions energy: -339.367 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.722 local terms energy: -154.883397 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 5.779 (S_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: 450 Temperature: 0.950000 Total energy: -480.489975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.489975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.060244 (E_RNA) where: Base-Base interactions energy: -323.669 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.000 local terms energy: -161.390792 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -482.238518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.238518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.793143 (E_RNA) where: Base-Base interactions energy: -333.382 where: short stacking energy: -138.359 Base-Backbone interact. energy: -0.001 local terms energy: -154.409506 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -469.045731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.045731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.754798 (E_RNA) where: Base-Base interactions energy: -330.451 where: short stacking energy: -145.537 Base-Backbone interact. energy: -0.009 local terms energy: -145.295307 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -443.945835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.945835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.575331 (E_RNA) where: Base-Base interactions energy: -313.473 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.724 local terms energy: -135.378905 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -411.216654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.216654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.203870 (E_RNA) where: Base-Base interactions energy: -274.600 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.052 local terms energy: -141.552083 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -417.910452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.910452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.302425 (E_RNA) where: Base-Base interactions energy: -294.291 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.158 local terms energy: -134.954511 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -428.606374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.606374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785988 (E_RNA) where: Base-Base interactions energy: -306.509 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.082 local terms energy: -127.194843 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -391.679297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.679297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.326899 (E_RNA) where: Base-Base interactions energy: -275.763 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.017 local terms energy: -122.546658 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 6.648 (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: 450 Temperature: 1.350000 Total energy: -397.510631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.510631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.854152 (E_RNA) where: Base-Base interactions energy: -290.574 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.320 local terms energy: -113.960236 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -494.744417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.744417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.974562 (E_RNA) where: Base-Base interactions energy: -337.929 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.000 local terms energy: -163.045007 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -484.231496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.843427 (E_RNA) where: Base-Base interactions energy: -334.522 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.416 local terms energy: -154.905600 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.222 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: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -481.141416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.141416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.003403 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.280 local terms energy: -152.920016 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 6.862 (S_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: 451 Temperature: 1.050000 Total energy: -466.047825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.047825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.450979 (E_RNA) where: Base-Base interactions energy: -317.975 where: short stacking energy: -130.121 Base-Backbone interact. energy: -0.002 local terms energy: -152.474445 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -468.768868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.768868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.189336 (E_RNA) where: Base-Base interactions energy: -332.270 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.000 local terms energy: -142.918884 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -444.754448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.754448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.839544 (E_RNA) where: Base-Base interactions energy: -316.254 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.628 local terms energy: -142.001907 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -421.979851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.979851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.734965 (E_RNA) where: Base-Base interactions energy: -285.153 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.323 local terms energy: -143.259159 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 6.755 (S_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: 451 Temperature: 1.250000 Total energy: -384.786430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.786430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.709985 (E_RNA) where: Base-Base interactions energy: -251.482 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.094 local terms energy: -140.133360 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -422.391681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.391681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.214083 (E_RNA) where: Base-Base interactions energy: -280.797 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.164 local terms energy: -146.252719 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -418.554919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.554919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.596331 (E_RNA) where: Base-Base interactions energy: -290.355 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.002 local terms energy: -131.239693 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -45.597 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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -494.060393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.060393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.191865 (E_RNA) where: Base-Base interactions energy: -330.686 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.212 local terms energy: -169.294191 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 6.131 (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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -494.011988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676434 (E_RNA) where: Base-Base interactions energy: -341.112 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.150 local terms energy: -159.414404 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 6.664 (S_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: 452 Temperature: 1.000000 Total energy: -481.234517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.234517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.910438 (E_RNA) where: Base-Base interactions energy: -336.944 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.001 local terms energy: -150.964530 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 6.676 (S_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: 452 Temperature: 1.050000 Total energy: -465.607684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.607684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.620827 (E_RNA) where: Base-Base interactions energy: -321.378 where: short stacking energy: -135.274 Base-Backbone interact. energy: -0.732 local terms energy: -150.511216 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 7.013 (S_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: 452 Temperature: 1.100000 Total energy: -465.498489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.498489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602119 (E_RNA) where: Base-Base interactions energy: -323.714 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.396 local terms energy: -146.491572 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -440.305415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.305415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.538813 (E_RNA) where: Base-Base interactions energy: -304.202 where: short stacking energy: -129.843 Base-Backbone interact. energy: -0.789 local terms energy: -147.773996 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 12.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -428.413306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.413306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.359229 (E_RNA) where: Base-Base interactions energy: -299.088 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.025 local terms energy: -134.729027 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -435.637006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.637006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.233740 (E_RNA) where: Base-Base interactions energy: -305.045 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.007 local terms energy: -136.181742 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -44.604 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -414.730249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.730249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.491698 (E_RNA) where: Base-Base interactions energy: -277.697 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.025 local terms energy: -143.769309 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -344.742826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.823301 (E_RNA) where: Base-Base interactions energy: -232.093 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.238 local terms energy: -123.492403 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -488.744426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.744426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126295 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -136.589 Base-Backbone interact. energy: -0.765 local terms energy: -162.775093 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -480.707665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.707665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.181693 (E_RNA) where: Base-Base interactions energy: -339.052 where: short stacking energy: -143.819 Base-Backbone interact. energy: -1.042 local terms energy: -146.087010 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -459.375915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.375915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.764541 (E_RNA) where: Base-Base interactions energy: -314.177 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.001 local terms energy: -150.587079 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -42.238 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: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -466.593287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.593287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.298912 (E_RNA) where: Base-Base interactions energy: -322.960 where: short stacking energy: -133.664 Base-Backbone interact. energy: -0.002 local terms energy: -149.337701 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 5.706 (S_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: 453 Temperature: 1.100000 Total energy: -450.408066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.408066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.254449 (E_RNA) where: Base-Base interactions energy: -313.253 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.164 local terms energy: -141.837314 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -453.771455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.956024 (E_RNA) where: Base-Base interactions energy: -322.266 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.011 local terms energy: -137.745588 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -436.263202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.263202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.461271 (E_RNA) where: Base-Base interactions energy: -301.186 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.030 local terms energy: -149.245148 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 14.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -413.473749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.473749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.922466 (E_RNA) where: Base-Base interactions energy: -290.966 where: short stacking energy: -121.330 Base-Backbone interact. energy: -0.576 local terms energy: -126.828171 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -363.985943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.985943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.960558 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -114.116 Base-Backbone interact. energy: -0.005 local terms energy: -116.128403 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 4.975 (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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -349.550474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.550474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.890773 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -106.336 Base-Backbone interact. energy: -0.355 local terms energy: -111.301440 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -492.683526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480005 (E_RNA) where: Base-Base interactions energy: -335.247 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.022 local terms energy: -163.211234 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. 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: -478.250347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.250347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.312081 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.626 local terms energy: -153.342781 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -479.342348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.342348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.489111 (E_RNA) where: Base-Base interactions energy: -329.219 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.238 local terms energy: -155.031395 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 5.147 (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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -441.605670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.605670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.467017 (E_RNA) where: Base-Base interactions energy: -305.195 where: short stacking energy: -126.864 Base-Backbone interact. energy: -0.003 local terms energy: -143.269255 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -440.480710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.480710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.571734 (E_RNA) where: Base-Base interactions energy: -299.489 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.002 local terms energy: -148.582522 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -441.247840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.247840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121588 (E_RNA) where: Base-Base interactions energy: -320.116 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.127 local terms energy: -125.878757 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -434.443190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.443190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.982564 (E_RNA) where: Base-Base interactions energy: -307.189 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.005 local terms energy: -132.624513 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -414.025809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.025809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.158685 (E_RNA) where: Base-Base interactions energy: -293.729 where: short stacking energy: -118.301 Base-Backbone interact. energy: 1.714 local terms energy: -135.319159 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 13.133 (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: 454 Temperature: 1.300000 Total energy: -395.940342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.940342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.893164 (E_RNA) where: Base-Base interactions energy: -271.623 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.000 local terms energy: -131.754365 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -409.347798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.347798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.656375 (E_RNA) where: Base-Base interactions energy: -293.601 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.174 local terms energy: -123.881781 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -496.082614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.082614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.888465 (E_RNA) where: Base-Base interactions energy: -343.357 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.075 local terms energy: -158.695074 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 5.806 (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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -481.693242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.447533 (E_RNA) where: Base-Base interactions energy: -331.874 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.786 local terms energy: -154.786967 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 5.754 (S_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: -472.402414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.402414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.420626 (E_RNA) where: Base-Base interactions energy: -328.938 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.590 local terms energy: -147.893018 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -453.785141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.785141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.491261 (E_RNA) where: Base-Base interactions energy: -315.548 where: short stacking energy: -136.964 Base-Backbone interact. energy: -0.030 local terms energy: -142.913550 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 4.706 (S_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: -434.042446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.042446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.572057 (E_RNA) where: Base-Base interactions energy: -306.416 where: short stacking energy: -130.869 Base-Backbone interact. energy: 1.719 local terms energy: -135.874810 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 6.530 (S_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: 455 Temperature: 1.150000 Total energy: -434.363597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.363597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.876833 (E_RNA) where: Base-Base interactions energy: -311.139 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.630 local terms energy: -131.107997 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 8.513 (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: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -432.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.466535 (E_RNA) where: Base-Base interactions energy: -294.512 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.005 local terms energy: -144.949548 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 6.551 (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: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -409.504460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.504460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.818243 (E_RNA) where: Base-Base interactions energy: -284.357 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.006 local terms energy: -135.504066 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 10.314 (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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -359.737792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.737792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.581679 (E_RNA) where: Base-Base interactions energy: -248.156 where: short stacking energy: -120.330 Base-Backbone interact. energy: -1.367 local terms energy: -123.058748 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 12.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -409.409553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.409553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.100984 (E_RNA) where: Base-Base interactions energy: -280.832 where: short stacking energy: -116.294 Base-Backbone interact. energy: -0.341 local terms energy: -133.928005 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -494.162071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.797179 (E_RNA) where: Base-Base interactions energy: -335.897 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.127 local terms energy: -165.773467 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -495.469526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.469526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.031906 (E_RNA) where: Base-Base interactions energy: -332.864 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.000 local terms energy: -168.167893 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -475.835974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.835974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.877184 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.171 local terms energy: -152.027884 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -459.083707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.083707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.143206 (E_RNA) where: Base-Base interactions energy: -324.852 where: short stacking energy: -129.709 Base-Backbone interact. energy: -0.660 local terms energy: -140.631741 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -466.054606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.054606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.088731 (E_RNA) where: Base-Base interactions energy: -319.493 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.001 local terms energy: -151.594337 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -420.752933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.752933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.024454 (E_RNA) where: Base-Base interactions energy: -291.913 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.268 local terms energy: -135.137997 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -437.119187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.119187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.419903 (E_RNA) where: Base-Base interactions energy: -299.475 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.285 local terms energy: -143.659937 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -415.647542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.647542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.368660 (E_RNA) where: Base-Base interactions energy: -295.229 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.052 local terms energy: -133.087584 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 12.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -351.696316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.696316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.447004 (E_RNA) where: Base-Base interactions energy: -256.053 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.964 local terms energy: -107.429671 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 12.751 (S_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: -359.816406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.816406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.401610 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.145 local terms energy: -121.676141 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -496.669837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.614742 (E_RNA) where: Base-Base interactions energy: -342.882 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.211 local terms energy: -159.521609 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -482.533338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.533338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.251752 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.122 local terms energy: -158.550798 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -476.135611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.135611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.263331 (E_RNA) where: Base-Base interactions energy: -328.605 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.122 local terms energy: -153.536355 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -462.747085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.747085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.700600 (E_RNA) where: Base-Base interactions energy: -317.031 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.243 local terms energy: -152.426591 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -451.524359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.524359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.743513 (E_RNA) where: Base-Base interactions energy: -315.179 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.126 local terms energy: -141.437845 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -429.189353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.189353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.249117 (E_RNA) where: Base-Base interactions energy: -296.401 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.034 local terms energy: -139.930253 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -388.727022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.727022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.687741 (E_RNA) where: Base-Base interactions energy: -271.204 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.011 local terms energy: -125.472670 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -404.711313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.711313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.301507 (E_RNA) where: Base-Base interactions energy: -280.789 where: short stacking energy: -120.101 Base-Backbone interact. energy: -0.088 local terms energy: -136.424837 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 12.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -346.539554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.539554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852158 (E_RNA) where: Base-Base interactions energy: -237.571 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.580 local terms energy: -119.701548 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -371.214781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.214781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.454623 (E_RNA) where: Base-Base interactions energy: -259.845 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.015 local terms energy: -118.595394 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -490.541510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.162841 (E_RNA) where: Base-Base interactions energy: -335.233 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.000 local terms energy: -160.929989 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 5.621 (S_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: 458 Temperature: 0.950000 Total energy: -484.665148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.665148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.108435 (E_RNA) where: Base-Base interactions energy: -337.472 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.692 local terms energy: -152.943941 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -474.433261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.433261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.922792 (E_RNA) where: Base-Base interactions energy: -327.915 where: short stacking energy: -136.943 Base-Backbone interact. energy: -1.245 local terms energy: -150.762772 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -468.771788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.771788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.335321 (E_RNA) where: Base-Base interactions energy: -334.285 where: short stacking energy: -146.344 Base-Backbone interact. energy: 0.026 local terms energy: -140.759347 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -447.493552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.493552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.927378 (E_RNA) where: Base-Base interactions energy: -306.829 where: short stacking energy: -127.720 Base-Backbone interact. energy: -0.006 local terms energy: -148.092300 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -439.063946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.063946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.028918 (E_RNA) where: Base-Base interactions energy: -313.344 where: short stacking energy: -126.753 Base-Backbone interact. energy: -0.013 local terms energy: -130.671392 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -420.540168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.540168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.649831 (E_RNA) where: Base-Base interactions energy: -304.204 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.487 local terms energy: -126.958490 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 11.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -390.978709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.978709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.224941 (E_RNA) where: Base-Base interactions energy: -266.057 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.030 local terms energy: -131.137358 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -374.908441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.522379 (E_RNA) where: Base-Base interactions energy: -271.074 where: short stacking energy: -117.014 Base-Backbone interact. energy: -1.540 local terms energy: -113.106177 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 10.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -363.429432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.429432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.427334 (E_RNA) where: Base-Base interactions energy: -253.239 where: short stacking energy: -104.713 Base-Backbone interact. energy: 1.185 local terms energy: -121.373395 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 9.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -501.382272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.382272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.705886 (E_RNA) where: Base-Base interactions energy: -352.551 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.415 local terms energy: -153.740281 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -484.610639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.610639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.522562 (E_RNA) where: Base-Base interactions energy: -333.156 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.001 local terms energy: -157.365888 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 5.912 (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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -474.232266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.232266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.841894 (E_RNA) where: Base-Base interactions energy: -324.543 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.033 local terms energy: -155.265468 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -464.918944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.918944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582117 (E_RNA) where: Base-Base interactions energy: -329.232 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.156 local terms energy: -141.394520 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -464.896576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.896576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.163324 (E_RNA) where: Base-Base interactions energy: -317.794 where: short stacking energy: -130.766 Base-Backbone interact. energy: -0.360 local terms energy: -153.009599 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -444.976534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.976534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.218920 (E_RNA) where: Base-Base interactions energy: -302.251 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.004 local terms energy: -147.963112 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 5.242 (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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -424.305149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.305149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.407191 (E_RNA) where: Base-Base interactions energy: -294.674 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.691 local terms energy: -147.041429 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 18.102 (S_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: 459 Temperature: 1.250000 Total energy: -384.692734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.692734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821881 (E_RNA) where: Base-Base interactions energy: -267.445 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.086 local terms energy: -124.291017 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -409.216981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.216981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.786968 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.195 local terms energy: -134.584228 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -413.280027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.280027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.860658 (E_RNA) where: Base-Base interactions energy: -291.786 where: short stacking energy: -121.376 Base-Backbone interact. energy: -0.001 local terms energy: -127.342333 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -489.509016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.509016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.815387 (E_RNA) where: Base-Base interactions energy: -336.173 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.148 local terms energy: -158.494075 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.394 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -485.603990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.603990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.465223 (E_RNA) where: Base-Base interactions energy: -334.871 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.001 local terms energy: -156.592788 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 5.861 (S_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: 460 Temperature: 1.000000 Total energy: -475.401424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.401424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.324335 (E_RNA) where: Base-Base interactions energy: -344.791 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.014 local terms energy: -135.519119 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -462.488478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.488478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.220489 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -132.134 Base-Backbone interact. energy: -0.631 local terms energy: -142.142998 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -450.324092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.324092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.875260 (E_RNA) where: Base-Base interactions energy: -313.635 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.582 local terms energy: -142.658194 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -456.686405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.686405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.579540 (E_RNA) where: Base-Base interactions energy: -315.851 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.023 local terms energy: -148.766507 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -395.656020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.656020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.806716 (E_RNA) where: Base-Base interactions energy: -269.318 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.107 local terms energy: -137.381822 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 11.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -382.287986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.287986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.416352 (E_RNA) where: Base-Base interactions energy: -278.276 where: short stacking energy: -114.665 Base-Backbone interact. energy: -1.316 local terms energy: -122.227934 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 16.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -424.193699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.193699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.734673 (E_RNA) where: Base-Base interactions energy: -302.692 where: short stacking energy: -125.310 Base-Backbone interact. energy: -0.637 local terms energy: -130.405952 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 9.541 (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: 460 Temperature: 1.350000 Total energy: -357.774048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.774048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.718424 (E_RNA) where: Base-Base interactions energy: -249.497 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.529 local terms energy: -122.692021 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 14.944 (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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -486.433090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.433090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024610 (E_RNA) where: Base-Base interactions energy: -331.199 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.002 local terms energy: -160.823694 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 5.592 (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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -480.251476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.251476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.668713 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -143.609 Base-Backbone interact. energy: 0.817 local terms energy: -151.351693 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -476.469676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.469676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.822811 (E_RNA) where: Base-Base interactions energy: -338.368 where: short stacking energy: -148.377 Base-Backbone interact. energy: -0.742 local terms energy: -143.712994 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -453.490714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.490714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.527761 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.222 local terms energy: -157.080796 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 12.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -470.134263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.134263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.831035 (E_RNA) where: Base-Base interactions energy: -332.885 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.001 local terms energy: -141.945739 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -440.445819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.445819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.628153 (E_RNA) where: Base-Base interactions energy: -311.446 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.002 local terms energy: -136.180551 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -406.742289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.742289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043815 (E_RNA) where: Base-Base interactions energy: -277.629 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.501 local terms energy: -137.913420 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -441.229576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.229576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.506099 (E_RNA) where: Base-Base interactions energy: -312.799 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.556 local terms energy: -135.150440 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -414.645100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.645100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.733434 (E_RNA) where: Base-Base interactions energy: -284.869 where: short stacking energy: -126.216 Base-Backbone interact. energy: -0.000 local terms energy: -141.704445 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -383.118021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.118021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.941047 (E_RNA) where: Base-Base interactions energy: -265.419 where: short stacking energy: -112.236 Base-Backbone interact. energy: 0.307 local terms energy: -126.389602 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -499.562778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.562778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.946146 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.007 local terms energy: -155.318226 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.225 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -477.517114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.517114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.114342 (E_RNA) where: Base-Base interactions energy: -326.084 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.001 local terms energy: -157.028702 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.676 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -466.768512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.768512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.494039 (E_RNA) where: Base-Base interactions energy: -322.927 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.140 local terms energy: -154.427151 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -462.326956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.326956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.306334 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.971 local terms energy: -145.830971 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -453.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.394830 (E_RNA) where: Base-Base interactions energy: -311.594 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.006 local terms energy: -147.794347 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -448.268160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.268160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.929781 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.489 local terms energy: -145.570631 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -454.736366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.736366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.803254 (E_RNA) where: Base-Base interactions energy: -311.952 where: short stacking energy: -134.255 Base-Backbone interact. energy: 0.824 local terms energy: -148.674991 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -435.036299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.036299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.368632 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -142.725 Base-Backbone interact. energy: 0.481 local terms energy: -126.040510 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -398.430496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.430496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.093805 (E_RNA) where: Base-Base interactions energy: -289.328 where: short stacking energy: -110.361 Base-Backbone interact. energy: 1.282 local terms energy: -116.047761 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -373.920253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.920253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.272244 (E_RNA) where: Base-Base interactions energy: -261.749 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.004 local terms energy: -126.519641 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 14.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -488.358966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.358966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868604 (E_RNA) where: Base-Base interactions energy: -336.304 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.119 local terms energy: -157.446178 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 5.510 (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: 463 Temperature: 0.950000 Total energy: -483.687195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.687195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.460013 (E_RNA) where: Base-Base interactions energy: -331.619 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.788 local terms energy: -157.053790 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -477.311049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.311049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104295 (E_RNA) where: Base-Base interactions energy: -335.078 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.581 local terms energy: -147.444878 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -463.918845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.918845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.473099 (E_RNA) where: Base-Base interactions energy: -315.962 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.001 local terms energy: -153.510442 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -43.891 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -456.445098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.997119 (E_RNA) where: Base-Base interactions energy: -316.983 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.002 local terms energy: -146.057068 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -446.543640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.543640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.382930 (E_RNA) where: Base-Base interactions energy: -309.780 where: short stacking energy: -125.674 Base-Backbone interact. energy: -0.332 local terms energy: -141.271691 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -49.319 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -439.264829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.488391 (E_RNA) where: Base-Base interactions energy: -295.034 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.005 local terms energy: -149.449140 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -408.368156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.368156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.626110 (E_RNA) where: Base-Base interactions energy: -279.962 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.632 local terms energy: -136.032386 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 8.258 (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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -406.272997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.272997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.088371 (E_RNA) where: Base-Base interactions energy: -279.161 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.008 local terms energy: -132.920027 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -357.228312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.228312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.637677 (E_RNA) where: Base-Base interactions energy: -245.282 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.843 local terms energy: -127.512351 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 16.409 (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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -498.513433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.513433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317689 (E_RNA) where: Base-Base interactions energy: -352.352 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.217 local terms energy: -151.748559 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 5.804 (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: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -490.395341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130211 (E_RNA) where: Base-Base interactions energy: -336.605 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.002 local terms energy: -158.523755 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -474.597531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.597531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142262 (E_RNA) where: Base-Base interactions energy: -331.167 where: short stacking energy: -136.543 Base-Backbone interact. energy: -0.001 local terms energy: -148.974097 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -462.557176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.557176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.531628 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.594 local terms energy: -141.827901 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -459.072660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.072660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.637875 (E_RNA) where: Base-Base interactions energy: -325.775 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.380 local terms energy: -141.608974 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -456.328313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.328313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.982915 (E_RNA) where: Base-Base interactions energy: -322.007 where: short stacking energy: -135.849 Base-Backbone interact. energy: -0.025 local terms energy: -139.950855 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -397.983310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.983310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.705388 (E_RNA) where: Base-Base interactions energy: -273.008 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.002 local terms energy: -134.695599 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -427.510137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.510137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.376952 (E_RNA) where: Base-Base interactions energy: -288.031 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.767 local terms energy: -143.794076 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -415.805492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.805492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.447631 (E_RNA) where: Base-Base interactions energy: -281.070 where: short stacking energy: -113.376 Base-Backbone interact. energy: -0.024 local terms energy: -140.696312 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -372.787008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.125875 (E_RNA) where: Base-Base interactions energy: -262.265 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.003 local terms energy: -121.858285 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 11.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -499.516562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.739649 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.487 local terms energy: -157.366590 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -487.956728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.956728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.672499 (E_RNA) where: Base-Base interactions energy: -329.737 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.000 local terms energy: -162.934903 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -470.146148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.146148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.140487 (E_RNA) where: Base-Base interactions energy: -327.659 where: short stacking energy: -143.177 Base-Backbone interact. energy: -0.881 local terms energy: -146.600405 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 4.994 (S_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: 465 Temperature: 1.050000 Total energy: -462.781327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.383277 (E_RNA) where: Base-Base interactions energy: -327.711 where: short stacking energy: -145.567 Base-Backbone interact. energy: -1.892 local terms energy: -137.780660 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -448.810778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.810778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.765439 (E_RNA) where: Base-Base interactions energy: -306.927 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.171 local terms energy: -146.667094 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -437.390521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.390521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.787670 (E_RNA) where: Base-Base interactions energy: -309.062 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.200 local terms energy: -133.525987 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 5.397 (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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -397.645516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.147535 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.304 local terms energy: -136.429610 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -437.145347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.145347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.528686 (E_RNA) where: Base-Base interactions energy: -315.141 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.010 local terms energy: -128.376872 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -43.658 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: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -408.396742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.396742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.930477 (E_RNA) where: Base-Base interactions energy: -290.368 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.199 local terms energy: -123.363202 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -370.434314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.434314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.121224 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -119.304 Base-Backbone interact. energy: 1.995 local terms energy: -122.769255 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -495.517315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.517315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.280076 (E_RNA) where: Base-Base interactions energy: -338.080 where: short stacking energy: -142.503 Base-Backbone interact. energy: -0.908 local terms energy: -162.291843 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -483.601584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.601584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129618 (E_RNA) where: Base-Base interactions energy: -339.858 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.002 local terms energy: -148.269482 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -482.101171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.101171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993314 (E_RNA) where: Base-Base interactions energy: -336.035 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.575 local terms energy: -151.383688 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 5.892 (S_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: 466 Temperature: 1.050000 Total energy: -459.866113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.866113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.394570 (E_RNA) where: Base-Base interactions energy: -321.898 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.305 local terms energy: -142.332969 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -450.604848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.604848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.383247 (E_RNA) where: Base-Base interactions energy: -318.629 where: short stacking energy: -128.371 Base-Backbone interact. energy: -0.001 local terms energy: -135.753264 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -454.318699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.318699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.717984 (E_RNA) where: Base-Base interactions energy: -306.761 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.574 local terms energy: -151.382545 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.459 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -445.435629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.435629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.410046 (E_RNA) where: Base-Base interactions energy: -305.764 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.625 local terms energy: -145.021563 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -381.715391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.715391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.996181 (E_RNA) where: Base-Base interactions energy: -268.347 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.062 local terms energy: -121.587040 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -418.832472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.832472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.992630 (E_RNA) where: Base-Base interactions energy: -294.642 where: short stacking energy: -124.357 Base-Backbone interact. energy: -1.186 local terms energy: -129.300719 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -380.559514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102521 (E_RNA) where: Base-Base interactions energy: -270.741 where: short stacking energy: -104.037 Base-Backbone interact. energy: -0.033 local terms energy: -116.329122 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 6.543 (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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -485.453625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.482515 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -150.555 Base-Backbone interact. energy: -1.212 local terms energy: -149.791570 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -485.748154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.892906 (E_RNA) where: Base-Base interactions energy: -335.445 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.160 local terms energy: -155.288158 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -478.327461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.327461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.032677 (E_RNA) where: Base-Base interactions energy: -336.438 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.001 local terms energy: -148.594484 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 6.705 (S_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: 467 Temperature: 1.050000 Total energy: -452.334726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.334726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.995253 (E_RNA) where: Base-Base interactions energy: -315.953 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.005 local terms energy: -142.037745 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -446.936477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.936477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.264395 (E_RNA) where: Base-Base interactions energy: -319.875 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.283 local terms energy: -132.106468 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 5.328 (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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -457.274113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.274113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.937970 (E_RNA) where: Base-Base interactions energy: -307.029 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.193 local terms energy: -155.716744 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -443.060339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.060339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360912 (E_RNA) where: Base-Base interactions energy: -306.469 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.002 local terms energy: -141.772987 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -431.221731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.221731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.907832 (E_RNA) where: Base-Base interactions energy: -307.367 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.870 local terms energy: -129.708765 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -378.751112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.751112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.116347 (E_RNA) where: Base-Base interactions energy: -265.194 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.013 local terms energy: -121.909754 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 8.365 (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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -332.256320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.256320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.707969 (E_RNA) where: Base-Base interactions energy: -215.497 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.038 local terms energy: -131.278150 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -501.772118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.772118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.136648 (E_RNA) where: Base-Base interactions energy: -347.889 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.333 local terms energy: -158.913948 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -486.444912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439572 (E_RNA) where: Base-Base interactions energy: -339.055 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.242 local terms energy: -154.142661 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 6.995 (S_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: 468 Temperature: 1.000000 Total energy: -483.547446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.547446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.383113 (E_RNA) where: Base-Base interactions energy: -338.625 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.596 local terms energy: -151.161762 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 6.836 (S_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: 468 Temperature: 1.050000 Total energy: -446.569110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.865473 (E_RNA) where: Base-Base interactions energy: -314.197 where: short stacking energy: -131.583 Base-Backbone interact. energy: -1.393 local terms energy: -138.275103 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 7.296 (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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -444.181044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.181044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.779508 (E_RNA) where: Base-Base interactions energy: -311.500 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.737 local terms energy: -138.542498 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -444.944353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.944353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.222805 (E_RNA) where: Base-Base interactions energy: -309.866 where: short stacking energy: -130.382 Base-Backbone interact. energy: -0.592 local terms energy: -139.765077 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -446.047321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.513754 (E_RNA) where: Base-Base interactions energy: -312.361 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.000 local terms energy: -138.622447 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -410.990713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.990713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.330155 (E_RNA) where: Base-Base interactions energy: -294.571 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.622 local terms energy: -121.281724 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -344.222912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.222912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.840444 (E_RNA) where: Base-Base interactions energy: -249.043 where: short stacking energy: -110.108 Base-Backbone interact. energy: 0.017 local terms energy: -106.814282 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -335.956326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.956326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.530865 (E_RNA) where: Base-Base interactions energy: -223.305 where: short stacking energy: -100.747 Base-Backbone interact. energy: -0.875 local terms energy: -123.350749 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -492.667257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.566033 (E_RNA) where: Base-Base interactions energy: -331.964 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.672 local terms energy: -165.930384 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 5.899 (S_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: 469 Temperature: 0.950000 Total energy: -484.499677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.499677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.988885 (E_RNA) where: Base-Base interactions energy: -336.027 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.413 local terms energy: -153.549010 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -485.631774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.631774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.590243 (E_RNA) where: Base-Base interactions energy: -332.422 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.000 local terms energy: -159.167583 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 5.958 (S_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: 469 Temperature: 1.050000 Total energy: -442.166167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.166167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.349007 (E_RNA) where: Base-Base interactions energy: -305.761 where: short stacking energy: -137.310 Base-Backbone interact. energy: -0.881 local terms energy: -143.707644 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 8.183 (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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -447.257982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.257982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.831996 (E_RNA) where: Base-Base interactions energy: -305.856 where: short stacking energy: -134.745 Base-Backbone interact. energy: -1.132 local terms energy: -143.844235 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -44.641 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -428.761573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.761573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.075826 (E_RNA) where: Base-Base interactions energy: -302.370 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.665 local terms energy: -131.041405 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -448.362448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.362448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.574685 (E_RNA) where: Base-Base interactions energy: -310.294 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.000 local terms energy: -143.945616 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -407.734798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.734798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.580503 (E_RNA) where: Base-Base interactions energy: -291.812 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.724 local terms energy: -120.310987 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -350.180340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.180340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.284817 (E_RNA) where: Base-Base interactions energy: -260.644 where: short stacking energy: -111.641 Base-Backbone interact. energy: -0.005 local terms energy: -102.635931 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 13.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -330.397883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.397883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.315810 (E_RNA) where: Base-Base interactions energy: -229.474 where: short stacking energy: -108.595 Base-Backbone interact. energy: -0.686 local terms energy: -110.555036 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -497.816085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.816085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.673139 (E_RNA) where: Base-Base interactions energy: -333.299 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.850 local terms energy: -168.523703 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -487.936842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.936842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.092695 (E_RNA) where: Base-Base interactions energy: -334.565 where: short stacking energy: -144.859 Base-Backbone interact. energy: -1.322 local terms energy: -158.205004 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 6.156 (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: 470 Temperature: 1.000000 Total energy: -475.992568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.992568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.586582 (E_RNA) where: Base-Base interactions energy: -331.028 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.249 local terms energy: -150.309122 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -444.064084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.064084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.671284 (E_RNA) where: Base-Base interactions energy: -313.185 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.004 local terms energy: -137.482459 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -461.135755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.135755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.400895 (E_RNA) where: Base-Base interactions energy: -325.166 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.170 local terms energy: -142.064690 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -419.671906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.671906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.126571 (E_RNA) where: Base-Base interactions energy: -285.189 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.336 local terms energy: -139.601728 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -430.550851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.550851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.752524 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.282 local terms energy: -127.269521 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -408.529185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.529185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.954267 (E_RNA) where: Base-Base interactions energy: -281.603 where: short stacking energy: -111.625 Base-Backbone interact. energy: -0.043 local terms energy: -135.714205 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -357.065638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.065638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.985961 (E_RNA) where: Base-Base interactions energy: -248.514 where: short stacking energy: -107.722 Base-Backbone interact. energy: -1.022 local terms energy: -123.450111 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 15.920 (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: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -330.656517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.656517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.248484 (E_RNA) where: Base-Base interactions energy: -224.170 where: short stacking energy: -94.640 Base-Backbone interact. energy: -0.680 local terms energy: -118.398634 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 12.592 (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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -495.573330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.043722 (E_RNA) where: Base-Base interactions energy: -355.603 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.001 local terms energy: -146.439197 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 6.470 (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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -488.168547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.168547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.412037 (E_RNA) where: Base-Base interactions energy: -341.633 where: short stacking energy: -151.418 Base-Backbone interact. energy: 1.750 local terms energy: -153.529239 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 5.243 (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: 471 Temperature: 1.000000 Total energy: -491.951977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.951977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196593 (E_RNA) where: Base-Base interactions energy: -340.998 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.002 local terms energy: -156.196512 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -461.640684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.640684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.062704 (E_RNA) where: Base-Base interactions energy: -323.829 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.008 local terms energy: -143.854158 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -436.415190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.415190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.091952 (E_RNA) where: Base-Base interactions energy: -305.636 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.015 local terms energy: -137.440432 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -434.282208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.282208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.015651 (E_RNA) where: Base-Base interactions energy: -303.163 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.005 local terms energy: -136.030698 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -440.028296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.028296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.338678 (E_RNA) where: Base-Base interactions energy: -300.933 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.010 local terms energy: -143.395300 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -45.734 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -410.117542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.117542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.822198 (E_RNA) where: Base-Base interactions energy: -296.456 where: short stacking energy: -120.913 Base-Backbone interact. energy: 0.053 local terms energy: -122.419909 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 8.705 (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: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -349.144697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.144697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.951541 (E_RNA) where: Base-Base interactions energy: -225.466 where: short stacking energy: -100.695 Base-Backbone interact. energy: -1.882 local terms energy: -130.603787 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 8.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -323.382865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.382865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.102335 (E_RNA) where: Base-Base interactions energy: -223.130 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.169 local terms energy: -113.803460 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 13.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -494.258979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.258979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.443312 (E_RNA) where: Base-Base interactions energy: -335.650 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.622 local terms energy: -163.171251 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 5.184 (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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -481.086915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.086915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.785785 (E_RNA) where: Base-Base interactions energy: -338.826 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.009 local terms energy: -147.072357 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -471.126537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.126537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469260 (E_RNA) where: Base-Base interactions energy: -327.747 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.001 local terms energy: -149.721315 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -474.400212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.400212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.802701 (E_RNA) where: Base-Base interactions energy: -330.839 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.000 local terms energy: -148.963266 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -439.394969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.394969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.447356 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.148 local terms energy: -140.396350 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -45.358 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -421.745496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.745496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.846768 (E_RNA) where: Base-Base interactions energy: -300.980 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.435 local terms energy: -127.432161 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -434.813699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.813699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.255541 (E_RNA) where: Base-Base interactions energy: -310.404 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.064 local terms energy: -128.787647 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 4.442 (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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -396.643479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.643479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.381411 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.633 local terms energy: -124.170555 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -341.246593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.246593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770696 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -98.838 Base-Backbone interact. energy: 1.918 local terms energy: -117.941341 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -338.986053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.986053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.430154 (E_RNA) where: Base-Base interactions energy: -232.914 where: short stacking energy: -110.908 Base-Backbone interact. energy: -0.152 local terms energy: -124.230361 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 17.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -492.166627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.306247 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.000 local terms energy: -168.685766 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 7.140 (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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -477.410379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.410379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.578521 (E_RNA) where: Base-Base interactions energy: -325.571 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.000 local terms energy: -157.006813 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -467.832120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.832120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.925818 (E_RNA) where: Base-Base interactions energy: -329.688 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.016 local terms energy: -144.221993 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -448.566650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.566650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.957172 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -128.939 Base-Backbone interact. energy: -0.001 local terms energy: -140.846573 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -468.041697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.041697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.254470 (E_RNA) where: Base-Base interactions energy: -318.682 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.001 local terms energy: -154.571686 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -437.961626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.961626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.906516 (E_RNA) where: Base-Base interactions energy: -314.437 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.054 local terms energy: -131.415960 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 7.945 (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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -394.140118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.140118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.151717 (E_RNA) where: Base-Base interactions energy: -264.215 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.745 local terms energy: -138.191686 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 9.012 (S_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: 473 Temperature: 1.250000 Total energy: -353.537962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.537962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.597797 (E_RNA) where: Base-Base interactions energy: -245.715 where: short stacking energy: -109.186 Base-Backbone interact. energy: 0.785 local terms energy: -119.668313 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 11.060 (S_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: 473 Temperature: 1.300000 Total energy: -387.517594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.517594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.121535 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.516 local terms energy: -128.337165 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -337.728639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.728639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.509632 (E_RNA) where: Base-Base interactions energy: -230.709 where: short stacking energy: -108.121 Base-Backbone interact. energy: -0.087 local terms energy: -126.713562 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 19.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -490.536722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.536722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.296006 (E_RNA) where: Base-Base interactions energy: -339.144 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.003 local terms energy: -156.148329 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 4.759 (S_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: 474 Temperature: 0.950000 Total energy: -484.520892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.520892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238001 (E_RNA) where: Base-Base interactions energy: -336.328 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.001 local terms energy: -153.908841 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 5.717 (S_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: 474 Temperature: 1.000000 Total energy: -477.166874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.166874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.229885 (E_RNA) where: Base-Base interactions energy: -326.190 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.606 local terms energy: -155.433988 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.897 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -464.443911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.443911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.361414 (E_RNA) where: Base-Base interactions energy: -321.840 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.001 local terms energy: -148.520865 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 5.918 (S_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: 474 Temperature: 1.100000 Total energy: -443.410187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.410187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.590034 (E_RNA) where: Base-Base interactions energy: -306.175 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.157 local terms energy: -147.258715 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 10.180 (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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -440.522932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.522932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.611296 (E_RNA) where: Base-Base interactions energy: -306.008 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.010 local terms energy: -139.459823 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -389.036893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.036893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.935005 (E_RNA) where: Base-Base interactions energy: -269.112 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.035 local terms energy: -129.787494 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -391.198211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.198211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.724719 (E_RNA) where: Base-Base interactions energy: -270.272 where: short stacking energy: -122.640 Base-Backbone interact. energy: -1.001 local terms energy: -134.452087 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 14.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -345.993828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.993828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.658827 (E_RNA) where: Base-Base interactions energy: -230.352 where: short stacking energy: -103.587 Base-Backbone interact. energy: -0.020 local terms energy: -125.940888 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -366.583685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.583685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.122313 (E_RNA) where: Base-Base interactions energy: -257.723 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.130 local terms energy: -116.269422 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -483.320825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.320825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381950 (E_RNA) where: Base-Base interactions energy: -338.254 where: short stacking energy: -136.467 Base-Backbone interact. energy: 0.022 local terms energy: -151.481296 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -479.342726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.342726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.232248 (E_RNA) where: Base-Base interactions energy: -325.952 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.345 local terms energy: -158.934881 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -481.555150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.555150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.244654 (E_RNA) where: Base-Base interactions energy: -336.522 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.000 local terms energy: -150.722239 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -463.384656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.384656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.645928 (E_RNA) where: Base-Base interactions energy: -321.268 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.001 local terms energy: -152.878190 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -450.092835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.092835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.060516 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -142.659 Base-Backbone interact. energy: -1.416 local terms energy: -141.545727 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -45.139 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -451.898761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.898761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.450053 (E_RNA) where: Base-Base interactions energy: -311.845 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.280 local terms energy: -145.324526 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -395.520826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.520826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.170980 (E_RNA) where: Base-Base interactions energy: -281.712 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.661 local terms energy: -124.798031 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 11.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -363.860646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.860646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.189409 (E_RNA) where: Base-Base interactions energy: -245.199 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.003 local terms energy: -126.987454 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -331.597061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.597061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.869852 (E_RNA) where: Base-Base interactions energy: -226.940 where: short stacking energy: -95.831 Base-Backbone interact. energy: 0.446 local terms energy: -114.894892 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -391.741502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.741502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.765049 (E_RNA) where: Base-Base interactions energy: -270.464 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.011 local terms energy: -125.289769 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -495.184004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.184004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.883912 (E_RNA) where: Base-Base interactions energy: -336.571 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.605 local terms energy: -163.707610 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.516 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -485.192765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.192765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.475129 (E_RNA) where: Base-Base interactions energy: -334.478 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.000 local terms energy: -155.996311 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -447.899795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.899795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.577166 (E_RNA) where: Base-Base interactions energy: -308.229 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.519 local terms energy: -147.829158 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -484.561666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.561666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.947048 (E_RNA) where: Base-Base interactions energy: -335.282 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.419 local terms energy: -155.245830 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.301 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -474.907331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.907331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.079803 (E_RNA) where: Base-Base interactions energy: -329.272 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.007 local terms energy: -151.136460 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -448.220221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.220221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.840138 (E_RNA) where: Base-Base interactions energy: -317.458 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.591 local terms energy: -136.973262 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -388.367403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.367403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835388 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.561 local terms energy: -131.409537 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -383.101756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.137495 (E_RNA) where: Base-Base interactions energy: -268.950 where: short stacking energy: -114.407 Base-Backbone interact. energy: -0.017 local terms energy: -120.170411 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 6.036 (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: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -401.609757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.609757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.568133 (E_RNA) where: Base-Base interactions energy: -291.902 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.874 local terms energy: -125.071050 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -291.639959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.639959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.058205 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -99.111 Base-Backbone interact. energy: -0.652 local terms energy: -106.048915 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 27.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -486.951336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.951336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667531 (E_RNA) where: Base-Base interactions energy: -339.123 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.001 local terms energy: -153.543114 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -486.612586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.612586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.832433 (E_RNA) where: Base-Base interactions energy: -344.753 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.004 local terms energy: -148.074841 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -462.348643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.348643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.936568 (E_RNA) where: Base-Base interactions energy: -317.884 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.587 local terms energy: -151.573309 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -470.401962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.122137 (E_RNA) where: Base-Base interactions energy: -331.473 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.405 local terms energy: -144.244133 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -460.690741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.690741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.429014 (E_RNA) where: Base-Base interactions energy: -320.780 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.001 local terms energy: -145.971923 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -395.916392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.916392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.687674 (E_RNA) where: Base-Base interactions energy: -278.428 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.807 local terms energy: -128.452346 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -423.953819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.953819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.422239 (E_RNA) where: Base-Base interactions energy: -292.800 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.001 local terms energy: -136.622056 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -415.760406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.760406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.215515 (E_RNA) where: Base-Base interactions energy: -290.437 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.046 local terms energy: -131.731713 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -351.520867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.520867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.070626 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.509 local terms energy: -113.454304 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -334.243582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.511963 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -96.750 Base-Backbone interact. energy: -2.169 local terms energy: -125.225351 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 17.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -492.807295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.807295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204816 (E_RNA) where: Base-Base interactions energy: -340.676 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.839 local terms energy: -157.690109 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -495.148176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.148176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647727 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.000 local terms energy: -164.675393 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -467.537644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.537644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.115504 (E_RNA) where: Base-Base interactions energy: -322.004 where: short stacking energy: -132.374 Base-Backbone interact. energy: -0.001 local terms energy: -151.110342 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -449.851099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.851099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.097105 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -125.706 Base-Backbone interact. energy: -0.156 local terms energy: -157.835082 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -466.982408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.982408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.764835 (E_RNA) where: Base-Base interactions energy: -318.585 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.015 local terms energy: -154.164616 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -411.535810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.535810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.675973 (E_RNA) where: Base-Base interactions energy: -289.609 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.004 local terms energy: -135.062489 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 13.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -437.017685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.017685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.100561 (E_RNA) where: Base-Base interactions energy: -304.124 where: short stacking energy: -129.126 Base-Backbone interact. energy: -0.006 local terms energy: -139.923960 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -412.065869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.065869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.722102 (E_RNA) where: Base-Base interactions energy: -288.671 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.607 local terms energy: -131.444917 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -385.447165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.447165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.905793 (E_RNA) where: Base-Base interactions energy: -270.416 where: short stacking energy: -119.988 Base-Backbone interact. energy: -1.102 local terms energy: -122.388626 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -324.272719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.272719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.306575 (E_RNA) where: Base-Base interactions energy: -227.625 where: short stacking energy: -105.293 Base-Backbone interact. energy: -0.681 local terms energy: -115.000429 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 19.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -490.748551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.748551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942658 (E_RNA) where: Base-Base interactions energy: -331.556 where: short stacking energy: -145.128 Base-Backbone interact. energy: -1.136 local terms energy: -165.250744 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -477.598764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.598764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.737604 (E_RNA) where: Base-Base interactions energy: -326.641 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.001 local terms energy: -155.095999 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -477.519980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.519980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.152984 (E_RNA) where: Base-Base interactions energy: -330.373 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.000 local terms energy: -152.896433 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -466.785050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.785050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.470054 (E_RNA) where: Base-Base interactions energy: -320.673 where: short stacking energy: -139.227 Base-Backbone interact. energy: 0.117 local terms energy: -152.256473 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -445.850552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.850552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.459179 (E_RNA) where: Base-Base interactions energy: -311.197 where: short stacking energy: -129.210 Base-Backbone interact. energy: -0.001 local terms energy: -144.261402 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -443.950012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.950012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.269191 (E_RNA) where: Base-Base interactions energy: -312.559 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.159 local terms energy: -136.550704 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -409.618740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.618740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.418799 (E_RNA) where: Base-Base interactions energy: -285.105 where: short stacking energy: -117.585 Base-Backbone interact. energy: -0.128 local terms energy: -130.186303 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -402.589470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.589470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.365831 (E_RNA) where: Base-Base interactions energy: -282.708 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.045 local terms energy: -129.893358 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -404.877772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.877772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.194512 (E_RNA) where: Base-Base interactions energy: -282.862 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.005 local terms energy: -131.327430 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -315.831424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.831424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.750527 (E_RNA) where: Base-Base interactions energy: -220.659 where: short stacking energy: -95.124 Base-Backbone interact. energy: 1.527 local terms energy: -110.618850 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 13.919 (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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -485.736001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.667967 (E_RNA) where: Base-Base interactions energy: -332.427 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.414 local terms energy: -158.826683 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -482.483307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.483307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.655027 (E_RNA) where: Base-Base interactions energy: -334.251 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.051 local terms energy: -155.002757 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -471.178034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.178034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.797946 (E_RNA) where: Base-Base interactions energy: -328.774 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.006 local terms energy: -147.018311 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -474.156076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.156076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.727950 (E_RNA) where: Base-Base interactions energy: -330.863 where: short stacking energy: -141.070 Base-Backbone interact. energy: -0.498 local terms energy: -148.367177 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -45.597 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -454.183561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.183561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.340938 (E_RNA) where: Base-Base interactions energy: -305.334 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.602 local terms energy: -151.514371 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 3.157 (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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -428.437124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.437124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.921885 (E_RNA) where: Base-Base interactions energy: -310.436 where: short stacking energy: -132.719 Base-Backbone interact. energy: -1.233 local terms energy: -127.252957 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -420.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.956444 (E_RNA) where: Base-Base interactions energy: -313.809 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.007 local terms energy: -117.474857 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -387.349327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.349327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.534867 (E_RNA) where: Base-Base interactions energy: -276.687 where: short stacking energy: -125.905 Base-Backbone interact. energy: -1.169 local terms energy: -119.679036 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -383.802727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.802727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.215447 (E_RNA) where: Base-Base interactions energy: -265.496 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.014 local terms energy: -135.558979 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -288.503508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.503508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.590792 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -88.038 Base-Backbone interact. energy: 0.193 local terms energy: -112.076363 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 14.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -491.313925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.313925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837769 (E_RNA) where: Base-Base interactions energy: -334.619 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.022 local terms energy: -162.401665 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -490.170922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.170922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948685 (E_RNA) where: Base-Base interactions energy: -335.679 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.367 local terms energy: -158.902305 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -468.754854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.754854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.903056 (E_RNA) where: Base-Base interactions energy: -328.447 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.000 local terms energy: -145.912538 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 5.148 (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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -454.320276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.320276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.774594 (E_RNA) where: Base-Base interactions energy: -315.038 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.208 local terms energy: -145.840968 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -468.413578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.793221 (E_RNA) where: Base-Base interactions energy: -319.855 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.057 local terms energy: -155.881806 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 7.380 (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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -437.778037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.778037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.711797 (E_RNA) where: Base-Base interactions energy: -309.965 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.050 local terms energy: -138.712030 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -419.195953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.195953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.767115 (E_RNA) where: Base-Base interactions energy: -298.730 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.002 local terms energy: -127.035298 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -404.344825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.344825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.419014 (E_RNA) where: Base-Base interactions energy: -285.079 where: short stacking energy: -122.161 Base-Backbone interact. energy: -0.020 local terms energy: -126.590175 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -382.964087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.964087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.639348 (E_RNA) where: Base-Base interactions energy: -265.277 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.981 local terms energy: -126.382063 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -269.959239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.959239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.419677 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -88.588 Base-Backbone interact. energy: 1.883 local terms energy: -110.410465 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 22.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -489.904521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.904521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076254 (E_RNA) where: Base-Base interactions energy: -337.342 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.151 local terms energy: -158.760667 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -501.473196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.473196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.650693 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.002 local terms energy: -160.181573 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -476.423215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.423215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.801681 (E_RNA) where: Base-Base interactions energy: -324.421 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.242 local terms energy: -157.200992 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -463.838544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.838544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.256275 (E_RNA) where: Base-Base interactions energy: -320.693 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.002 local terms energy: -149.238627 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -468.068915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.068915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.124225 (E_RNA) where: Base-Base interactions energy: -320.272 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.909 local terms energy: -152.943046 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 6.055 (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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -417.093788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.093788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.908111 (E_RNA) where: Base-Base interactions energy: -283.153 where: short stacking energy: -128.425 Base-Backbone interact. energy: 0.280 local terms energy: -142.035851 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -436.198986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.198986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.652021 (E_RNA) where: Base-Base interactions energy: -301.981 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.092 local terms energy: -140.579185 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -425.244873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.244873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.417401 (E_RNA) where: Base-Base interactions energy: -296.543 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.001 local terms energy: -133.872936 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -46.901 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: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -357.778762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.778762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.019854 (E_RNA) where: Base-Base interactions energy: -254.671 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.284 local terms energy: -118.064537 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 15.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -349.320284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.320284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.388342 (E_RNA) where: Base-Base interactions energy: -244.340 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.040 local terms energy: -120.008788 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 15.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -493.585163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.585163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676460 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.334 local terms energy: -160.444225 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 7.091 (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: 483 Temperature: 0.950000 Total energy: -478.841049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.841049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244803 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.488 local terms energy: -158.042488 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -503.175206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.825613 (E_RNA) where: Base-Base interactions energy: -347.918 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.002 local terms energy: -162.764005 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -470.586142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.586142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.158025 (E_RNA) where: Base-Base interactions energy: -331.013 where: short stacking energy: -137.149 Base-Backbone interact. energy: -0.003 local terms energy: -145.561823 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -459.151856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.151856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.694043 (E_RNA) where: Base-Base interactions energy: -317.872 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.280 local terms energy: -147.032091 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -447.907910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.907910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.587860 (E_RNA) where: Base-Base interactions energy: -320.210 where: short stacking energy: -130.894 Base-Backbone interact. energy: 0.251 local terms energy: -137.134390 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -429.405325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.405325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.656832 (E_RNA) where: Base-Base interactions energy: -296.091 where: short stacking energy: -132.267 Base-Backbone interact. energy: -0.475 local terms energy: -141.090506 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -429.422275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.422275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.543837 (E_RNA) where: Base-Base interactions energy: -292.752 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.001 local terms energy: -142.790704 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 6.122 (S_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: 483 Temperature: 1.300000 Total energy: -322.028804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.028804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.726463 (E_RNA) where: Base-Base interactions energy: -225.695 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.329 local terms energy: -109.702387 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 13.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -384.915426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.915426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.492600 (E_RNA) where: Base-Base interactions energy: -265.859 where: short stacking energy: -118.427 Base-Backbone interact. energy: -1.085 local terms energy: -127.547872 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -488.214735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.214735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666776 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.279 local terms energy: -162.015041 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -485.163089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.163089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.791621 (E_RNA) where: Base-Base interactions energy: -329.476 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.785 local terms energy: -159.531112 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -45.185 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: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -475.466438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.466438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.507769 (E_RNA) where: Base-Base interactions energy: -329.282 where: short stacking energy: -142.211 Base-Backbone interact. energy: -1.346 local terms energy: -149.924440 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -473.980607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.980607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204100 (E_RNA) where: Base-Base interactions energy: -331.608 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.592 local terms energy: -147.241363 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 5.223 (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: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -452.919534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.919534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.890931 (E_RNA) where: Base-Base interactions energy: -312.138 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.123 local terms energy: -145.630106 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 4.971 (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: 484 Temperature: 1.150000 Total energy: -429.369489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.369489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.782693 (E_RNA) where: Base-Base interactions energy: -305.280 where: short stacking energy: -132.832 Base-Backbone interact. energy: -0.092 local terms energy: -131.439787 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -419.902123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.902123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.142265 (E_RNA) where: Base-Base interactions energy: -291.046 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.126 local terms energy: -134.970470 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -427.298293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.298293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.206370 (E_RNA) where: Base-Base interactions energy: -291.339 where: short stacking energy: -116.369 Base-Backbone interact. energy: -0.002 local terms energy: -147.896800 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -421.864253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.864253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.100969 (E_RNA) where: Base-Base interactions energy: -295.570 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.006 local terms energy: -135.525129 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -291.086005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.086005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.368244 (E_RNA) where: Base-Base interactions energy: -205.538 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.387 local terms energy: -98.442423 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 13.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -482.230054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.153528 (E_RNA) where: Base-Base interactions energy: -330.901 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.164 local terms energy: -157.088582 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 5.923 (S_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: 485 Temperature: 0.950000 Total energy: -490.423128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.875084 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -134.360 Base-Backbone interact. energy: -0.369 local terms energy: -166.321297 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -492.993773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.826385 (E_RNA) where: Base-Base interactions energy: -337.222 where: short stacking energy: -142.253 Base-Backbone interact. energy: 0.531 local terms energy: -162.135374 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -467.283487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.283487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.962381 (E_RNA) where: Base-Base interactions energy: -321.291 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.006 local terms energy: -150.665751 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -452.083478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.083478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.409355 (E_RNA) where: Base-Base interactions energy: -307.710 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.046 local terms energy: -151.539440 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -431.857235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.857235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.638431 (E_RNA) where: Base-Base interactions energy: -291.816 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.593 local terms energy: -144.229239 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -420.877154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.877154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.542978 (E_RNA) where: Base-Base interactions energy: -294.322 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.074 local terms energy: -132.146955 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 5.666 (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: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -405.675942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.675942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.793233 (E_RNA) where: Base-Base interactions energy: -281.280 where: short stacking energy: -123.254 Base-Backbone interact. energy: -0.589 local terms energy: -132.925087 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 9.117 (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: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -404.657316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.657316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.291822 (E_RNA) where: Base-Base interactions energy: -279.898 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.330 local terms energy: -134.063480 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -316.738364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.738364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.428604 (E_RNA) where: Base-Base interactions energy: -225.837 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.792 local terms energy: -98.971028 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -488.032451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.977977 (E_RNA) where: Base-Base interactions energy: -337.652 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.238 local terms energy: -156.087985 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -477.023838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.023838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.603888 (E_RNA) where: Base-Base interactions energy: -328.762 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.575 local terms energy: -153.266177 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -485.349041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.027123 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.383 local terms energy: -160.390307 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -472.542415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.542415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.205738 (E_RNA) where: Base-Base interactions energy: -327.171 where: short stacking energy: -139.351 Base-Backbone interact. energy: 3.109 local terms energy: -153.143758 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -453.492496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.492496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.368879 (E_RNA) where: Base-Base interactions energy: -312.576 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.002 local terms energy: -145.790343 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -417.846030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.846030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.199050 (E_RNA) where: Base-Base interactions energy: -285.165 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.944 local terms energy: -142.089909 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -439.542184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.542184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.137755 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.120 local terms energy: -142.872224 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 8.596 (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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -430.287897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.287897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.681619 (E_RNA) where: Base-Base interactions energy: -291.145 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.000 local terms energy: -144.536253 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 5.394 (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: 486 Temperature: 1.300000 Total energy: -320.597855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.597855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.174457 (E_RNA) where: Base-Base interactions energy: -217.429 where: short stacking energy: -78.629 Base-Backbone interact. energy: 0.006 local terms energy: -120.751347 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 17.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -402.477332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.477332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.224563 (E_RNA) where: Base-Base interactions energy: -282.261 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.689 local terms energy: -124.275069 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 4.747 (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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -486.723883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.723883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.417548 (E_RNA) where: Base-Base interactions energy: -340.486 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.324 local terms energy: -152.607463 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -486.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.971470 (E_RNA) where: Base-Base interactions energy: -344.600 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.000 local terms energy: -147.371151 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -466.532276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.532276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494878 (E_RNA) where: Base-Base interactions energy: -326.940 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.002 local terms energy: -145.552808 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -471.441156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545983 (E_RNA) where: Base-Base interactions energy: -331.065 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.763 local terms energy: -145.998789 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -472.737427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.737427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.050364 (E_RNA) where: Base-Base interactions energy: -317.972 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.007 local terms energy: -161.071289 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 6.313 (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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -456.178993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.178993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.388849 (E_RNA) where: Base-Base interactions energy: -312.570 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.004 local terms energy: -148.815073 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -413.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.045223 (E_RNA) where: Base-Base interactions energy: -290.852 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.002 local terms energy: -131.191301 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -429.037446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.037446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.489152 (E_RNA) where: Base-Base interactions energy: -304.451 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.423 local terms energy: -129.615100 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -320.769740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.769740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.068546 (E_RNA) where: Base-Base interactions energy: -226.220 where: short stacking energy: -97.652 Base-Backbone interact. energy: -0.091 local terms energy: -113.756959 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 19.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -329.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.413154 (E_RNA) where: Base-Base interactions energy: -236.340 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.653 local terms energy: -102.420234 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -502.772743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.772743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.677086 (E_RNA) where: Base-Base interactions energy: -348.125 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.293 local terms energy: -160.259266 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -491.118662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.118662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819702 (E_RNA) where: Base-Base interactions energy: -341.351 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.602 local terms energy: -155.073235 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -479.010980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.010980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.574551 (E_RNA) where: Base-Base interactions energy: -325.741 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.413 local terms energy: -157.421173 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -473.383737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.383737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.240610 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.001 local terms energy: -152.039599 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -444.330257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.330257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.684284 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.024 local terms energy: -145.215824 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 7.354 (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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -442.751200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.751200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.028856 (E_RNA) where: Base-Base interactions energy: -301.227 where: short stacking energy: -132.995 Base-Backbone interact. energy: -0.031 local terms energy: -145.770856 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -443.443898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.443898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.291402 (E_RNA) where: Base-Base interactions energy: -310.806 where: short stacking energy: -126.626 Base-Backbone interact. energy: -0.002 local terms energy: -138.482858 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -46.898 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: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -405.538588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.538588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.290357 (E_RNA) where: Base-Base interactions energy: -282.573 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.167 local terms energy: -131.550039 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 8.752 (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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -352.594726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.594726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.781837 (E_RNA) where: Base-Base interactions energy: -245.492 where: short stacking energy: -114.769 Base-Backbone interact. energy: -1.287 local terms energy: -117.003587 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 11.187 (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: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -296.672507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.672507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.133785 (E_RNA) where: Base-Base interactions energy: -218.085 where: short stacking energy: -89.849 Base-Backbone interact. energy: -0.846 local terms energy: -96.152954 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 15.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -502.535204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.535204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.415823 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.000 local terms energy: -155.124060 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 4.881 (S_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: 489 Temperature: 0.950000 Total energy: -473.034059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.034059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.061593 (E_RNA) where: Base-Base interactions energy: -319.293 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.003 local terms energy: -157.766114 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -482.288472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.288472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.059566 (E_RNA) where: Base-Base interactions energy: -331.997 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.004 local terms energy: -156.479435 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -464.138513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.138513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.239039 (E_RNA) where: Base-Base interactions energy: -317.554 where: short stacking energy: -132.281 Base-Backbone interact. energy: 0.399 local terms energy: -152.543167 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -438.977742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.977742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.465470 (E_RNA) where: Base-Base interactions energy: -302.638 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.252 local terms energy: -144.576206 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -450.389077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.389077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440651 (E_RNA) where: Base-Base interactions energy: -303.351 where: short stacking energy: -135.383 Base-Backbone interact. energy: -0.744 local terms energy: -151.423526 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -443.159100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.159100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.008130 (E_RNA) where: Base-Base interactions energy: -299.682 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.002 local terms energy: -149.571102 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -399.172580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.172580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.876061 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.001 local terms energy: -133.212496 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -407.911961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.911961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.740252 (E_RNA) where: Base-Base interactions energy: -280.890 where: short stacking energy: -124.006 Base-Backbone interact. energy: 0.095 local terms energy: -132.946197 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -294.805658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.805658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.284558 (E_RNA) where: Base-Base interactions energy: -198.020 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.425 local terms energy: -108.120143 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) out arg RESULTS//1/H16-00a9f4fb_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: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -494.999786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.999786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.474259 (E_RNA) where: Base-Base interactions energy: -340.120 where: short stacking energy: -139.865 Base-Backbone interact. energy: -0.213 local terms energy: -160.141218 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -479.998413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038555 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.260 local terms energy: -151.532843 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -475.623186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.623186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.061490 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.009 local terms energy: -150.296490 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 6.438 (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: 490 Temperature: 1.050000 Total energy: -469.788272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.788272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.499495 (E_RNA) where: Base-Base interactions energy: -322.708 where: short stacking energy: -134.558 Base-Backbone interact. energy: -0.006 local terms energy: -152.562775 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -454.982439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.982439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.149634 (E_RNA) where: Base-Base interactions energy: -314.057 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.137 local terms energy: -145.956407 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 5.167 (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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -429.758165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.758165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.257114 (E_RNA) where: Base-Base interactions energy: -310.485 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.911 local terms energy: -128.861597 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -448.852564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.852564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.019098 (E_RNA) where: Base-Base interactions energy: -310.156 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.003 local terms energy: -143.860525 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -404.923266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.923266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.875880 (E_RNA) where: Base-Base interactions energy: -277.181 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.560 local terms energy: -134.134405 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -439.314873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.451253 (E_RNA) where: Base-Base interactions energy: -315.630 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.005 local terms energy: -128.816348 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 5.136 (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: 490 Temperature: 1.350000 Total energy: -327.366182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.366182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.433988 (E_RNA) where: Base-Base interactions energy: -240.432 where: short stacking energy: -91.732 Base-Backbone interact. energy: 0.043 local terms energy: -99.044457 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -492.326034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196679 (E_RNA) where: Base-Base interactions energy: -340.357 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.752 local terms energy: -156.087817 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 4.871 (S_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: 491 Temperature: 0.950000 Total energy: -484.489904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.489904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.173758 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.216 local terms energy: -152.646181 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -484.098414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.098414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.482374 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -144.409 Base-Backbone interact. energy: 0.722 local terms energy: -150.074573 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -465.064006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.064006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602001 (E_RNA) where: Base-Base interactions energy: -316.233 where: short stacking energy: -138.708 Base-Backbone interact. energy: 2.624 local terms energy: -156.993654 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -464.367278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.367278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.110924 (E_RNA) where: Base-Base interactions energy: -323.622 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.001 local terms energy: -145.488037 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -439.493319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.493319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.805403 (E_RNA) where: Base-Base interactions energy: -313.548 where: short stacking energy: -147.224 Base-Backbone interact. energy: 0.141 local terms energy: -131.398203 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -414.100548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.100548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.523183 (E_RNA) where: Base-Base interactions energy: -294.186 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.173 local terms energy: -130.164619 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 10.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -407.338806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.338806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.823335 (E_RNA) where: Base-Base interactions energy: -292.006 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.338 local terms energy: -120.994270 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -384.013799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.013799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.816069 (E_RNA) where: Base-Base interactions energy: -264.564 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.323 local terms energy: -126.928698 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -318.355839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.355839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.766940 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.641 local terms energy: -116.161497 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE